Details of the Drug

General Information of Drug (ID: DMHFKUC)

Drug Name

RU90395

Synonyms

RU90395; 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID; {4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)propanedioic acid; AC1L9KXE; CHEMBL357488; BDBM14692; 1o46; DB02432; 2-{4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic 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): 2

Molecular Weight (mw)

661.7

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C35H36FN3O9
IUPAC Name: 2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonylphenyl]-2-fluoropropanedioic acid
Canonical SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(C(=O)O)(C(=O)O)F)C(=O)OC)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
InChIKey: RLLAUERCSKPFGD-VMPREFPWSA-N