Details of the Drug

General Information of Drug (ID: DML2V1I)

Drug Name

Sp7343-Sp7964

Synonyms

SP7343-SP7964; 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID; 1nwl; AC1L9KVK; DB02620; 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid; 3-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid; 3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

469.6

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C19H27N5O5S2
IUPAC Name: 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid
Canonical SMILES: CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C2=NC=CN=C2C(=O)O
InChI: InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)
InChIKey: OMSKFAYIWROESZ-UHFFFAOYSA-N