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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H22Cl2N4O2
Molecular Weight 433.331
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ULIXERTINIB

SMILES

CC(C)NC1=CC(C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(Cl)=CC=C3)=C(Cl)C=N1

InChI

InChIKey=KSERXGMCDHOLSS-LJQANCHMSA-N
InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H22Cl2N4O2
Molecular Weight 433.331
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 06:39:23 UTC 2023
Edited
by admin
on Sat Dec 16 06:39:23 UTC 2023
Record UNII
16ZDH50O1U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ULIXERTINIB
INN   WHO-DD  
INN  
Official Name English
BVD-ERK
Code English
1H-PYRROLE-2-CARBOXAMIDE, 4-(5-CHLORO-2-((1-METHYLETHYL)AMINO)-4-PYRIDINYL)-N-((1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL)-
Systematic Name English
ulixertinib [INN]
Common Name English
Ulixertinib [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
NCI_THESAURUS C61074
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
Code System Code Type Description
NCI_THESAURUS
C104744
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
ChEMBL
CHEMBL3545022
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
FDA UNII
16ZDH50O1U
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
DRUG BANK
DB13930
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
INN
9969
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
PUBCHEM
11719003
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
EPA CompTox
DTXSID601025683
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
SMS_ID
300000013128
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
CAS
869886-67-9
Created by admin on Sat Dec 16 06:39:23 UTC 2023 , Edited by admin on Sat Dec 16 06:39:23 UTC 2023
PRIMARY
Related Record Type Details
TRANSPORTER -> INHIBITOR
In ABCB1-overexpressing cells, ulixertinib antagonized MDR by attenuating the efflux function of ABCB1. A combination of ulixertinib with anticancer drugs to attenuate MDR mediated by ABCB1 or ABCG2 in cancer cells overexpressing these transporters.
TARGET -> INHIBITOR
REVERSIBLE
Ki
TRANSPORTER -> INHIBITOR
In ABCG2-overexpressing cells, ulixertinib inhibited the efflux activity of ABCG2 and reversed resistance to sub-strate anticancer drugs. Mechanistic investigations revealed that ulixertinib stimulated the ATPase activity of both ABCB1 and ABCG2 in a concentration-dependent manner,
TARGET -> INHIBITOR
competitive with ATP increases in ATP led to increased IC50. Value for 1 micromolar ATP
REVERSIBLE
IC50
TARGET -> INHIBITOR
REVERSIBLE
Ki
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY