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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H17ClN6O
Molecular Weight 416.863
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DUVELISIB

SMILES

C[C@H](NC1=C2N=CNC2=NC=N1)C3=CC4=C(C(Cl)=CC=C4)C(=O)N3C5=CC=CC=C5

InChI

InChIKey=SJVQHLPISAIATJ-ZDUSSCGKSA-N
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

HIDE SMILES / InChI
Molecular Formula C22H17ClN6O
Molecular Weight 416.863
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 01:41:55 UTC 2023
Edited
by admin
on Sat Dec 16 01:41:55 UTC 2023
Record UNII
610V23S0JI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DUVELISIB
INN   USAN   WHO-DD  
INN   USAN  
Official Name English
1(2H)-ISOQUINOLINONE, 8-CHLORO-2-PHENYL-3-((1S)-1-(9H-PURIN-6-YLAMINO)ETHYL)-
Systematic Name English
IPI-145
Code English
Duvelisib [WHO-DD]
Common Name English
duvelisib [INN]
Common Name English
(S)-3-(1-(9H-PURIN-6-YLAMINO)ETHYL)-8-CHLORO-2-PHENYLISOQUINOLIN-1(2H)-ONE
Systematic Name English
DUVELISIB [MI]
Common Name English
INK-1197
Code English
DUVELISIB [ORANGE BOOK]
Common Name English
DUVELISIB [USAN]
Common Name English
INK-1147
Code English
Classification Tree Code System Code
NCI_THESAURUS C2152
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
FDA ORPHAN DRUG 703019
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
FDA ORPHAN DRUG 399913
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
FDA ORPHAN DRUG 394413
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
EU-Orphan Drug EU/3/13/1125
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
Code System Code Type Description
DRUG BANK
DB11952
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
PUBCHEM
50905713
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
ChEMBL
CHEMBL3039502
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
NCI_THESAURUS
C99225
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
RXCUI
2058509
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
MERCK INDEX
m12094
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
USAN
AB-61
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
DRUG CENTRAL
5296
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
INN
9856
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
DAILYMED
610V23S0JI
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
WIKIPEDIA
Duvelisib
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
LACTMED
Duvelisib
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
EPA CompTox
DTXSID80152697
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
CAS
1201438-56-3
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
SMS_ID
100000166112
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
FDA UNII
610V23S0JI
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
EVMPD
SUB180102
Created by admin on Sat Dec 16 01:41:55 UTC 2023 , Edited by admin on Sat Dec 16 01:41:55 UTC 2023
PRIMARY
Related Record Type Details
PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
TARGET -> INHIBITOR
IC50
Structure of DUVELISIB
EXCRETED UNCHANGED
FECAL
OCT-1
TRANSPORTER -> INHIBITOR
PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
TARGET -> INHIBITOR
Kd
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INHIBITOR
OATP1B1
TRANSPORTER -> INHIBITOR
BSEP
TRANSPORTER -> INHIBITOR
Structure of DUVELISIB MONOHYDRATE
SOLVATE->ANHYDROUS
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MULTIDRUG AND TOXIN EXTRUSION PROTEIN 2-K
TRANSPORTER -> INHIBITOR
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> SUBSTRATE
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
Structure of DUVELISIB MONOHYDRATE
SALT/SOLVATE -> PARENT
PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
TARGET -> INHIBITOR
IC50
PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
TARGET -> INHIBITOR
Kd
Structure of DUVELISIB
CUMULATIVE EXCRETION
FECAL
CYTOCHROME P450 2C8
METABOLIC ENZYME -> INHIBITOR
OATP-8
TRANSPORTER -> INHIBITOR
Related Record Type Details
Structure of DUVELISIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Volume of Distribution PHARMACOKINETIC
Tmax PHARMACOKINETIC ROUTE OF ADMINISTRATION
PHARMACOKINETIC
MAXIMUM TOLERATED DOSE PHARMACOKINETIC ROUTE OF ADMINISTRATION
PHARMACOKINETIC
NIH
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