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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H50F6N14O6.4ClH
Molecular Weight 1082.749
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BRILACIDIN TETRAHYDROCHLORIDE

SMILES

Cl.Cl.Cl.Cl.NC(=N)NCCCCC(=O)NC1=C(O[C@@H]2CCNC2)C(NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(NC(=O)CCCCNC(N)=N)=C4O[C@@H]5CCNC5)C(F)(F)F)=CC(=C1)C(F)(F)F

InChI

InChIKey=QTHBCQCKYVOFDR-PIJQHSLXSA-N
InChI=1S/C40H50F6N14O6.4ClH/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50;;;;/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54);4*1H/t23-,24-;;;;/m1..../s1

HIDE SMILES / InChI
Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C40H50F6N14O6
Molecular Weight 936.9056
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 03:00:02 UTC 2023
Edited
by admin
on Sat Dec 16 03:00:02 UTC 2023
Record UNII
CM3HYX69SK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BRILACIDIN TETRAHYDROCHLORIDE
USAN   WHO-DD  
USAN  
Official Name English
BRILACIDIN TETRAHYDROCHLORIDE [USAN]
Common Name English
N,N'-BIS(3-((5-(CARBAMIMIDOYLAMINO)PENTANOYL)AMINO(-2-((3R)-PYRROLIDIN-3-YLOXY)-5-(TRIFLUOROMETHYL)PHENYL)PYRIMIDINE-4,6-DICARBOXAMIDE TETRAHYDROCHLORIDE
Common Name English
PMX-30063
Code English
PMX30063
Code English
PMX 30063
Code English
Brilacidin tetrahydrochloride [WHO-DD]
Common Name English
N4,N6-BIS(3-((5-((AMINOIMINOMETHYL)AMINO)-1-OXOPENTYL)AMINO)-2-((3R)-3-PYRROLIDINYLOXY)-5-(TRIFLUOROMETHYL)PHENYL-, HYDROCHLORIDE (1:4)
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C258
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
Code System Code Type Description
FDA UNII
CM3HYX69SK
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
ChEMBL
CHEMBL2219413
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
SMS_ID
100000175133
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
NCI_THESAURUS
C142966
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
DRUG BANK
DBSALT002930
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
CAS
1224095-99-1
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
PUBCHEM
45275360
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
USAN
ZZ-17
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
EPA CompTox
DTXSID50153595
Created by admin on Sat Dec 16 03:00:02 UTC 2023 , Edited by admin on Sat Dec 16 03:00:02 UTC 2023
PRIMARY
Related Record Type Details
Structure of BRILACIDIN
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of BRILACIDIN
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