Details of the Drug

General Information of Drug (ID: DMJG4RC)

Drug Name

RU82197

Synonyms

RU82197; 4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid; 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID; Inhibitor 8; AC1NR9P2; CHEMBL358866; BDBM14696; DB03268; 4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylbenzoic acid; 4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid

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): 1

Molecular Weight (mw)

555.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C32H33N3O6
IUPAC Name: 4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylbenzoic acid
Canonical SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
InChIKey: WKTQBTSOHBKBRW-VMPREFPWSA-N