Details of the Drug

General Information of Drug (ID: DMWK3LU)

Drug Name

RU84687

Synonyms

RU84687; CHEMBL78455; N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE; AC1NR9VO; BDBM14691; DB01678; 4-[(2S)-2-acetamido-2-{[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylphenoxyphosphonic acid; [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylphenyl] dihydrogen phosphate; N-alpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide

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)

607.6

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C31H34N3O8P
IUPAC Name: [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylphenyl] dihydrogen phosphate
Canonical SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)OP(=O)(O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
InChIKey: SAFPHFWYRLLBFO-NSOVKSMOSA-N