Details of the Drug

General Information of Drug (ID: DMT1KFL)

Drug Name

SB-328872

Synonyms

SB-328872; CHEMBL190533; BDBM50240962; N-((S)-1-((S)-1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-ylamino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide; Benzo[b]thiophene-2-carboxylic acid ((S)-1-{(R)-1-[4-(3-dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-amide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

550.8

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H42N4O3S
IUPAC Name: N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4S3
InChI: InChI=1S/C31H42N4O3S/c1-22(2)18-27(33-31(37)29-19-24-8-5-6-9-28(24)39-29)30(36)32-25-14-16-35(21-25)20-23-10-12-26(13-11-23)38-17-7-15-34(3)4/h5-6,8-13,19,22,25,27H,7,14-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,27-/m0/s1
InChIKey: HLMWNBIZKQIDFC-BDYUSTAISA-N