Details of the Drug

General Information of Drug (ID: DMY3X6I)

Drug Name

RU81843

Synonyms

RU81843; CHEMBL25826; N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE; Paratoulene phosphate; AC1L9KX6; BDBM14689; 1o42; DB04495; Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide; N-alpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide; N-[(3S)-1-(4-Biphenylylmethyl)-2-oxohexahydro-1H-azepine-3beta-yl]-Nalpha-acetyl-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): 1

Molecular Weight (mw)

579.6

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H34N3O7P
IUPAC Name: [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl] dihydrogen phosphate
Canonical SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1
InChIKey: GGPXNASQNUOIPB-NSOVKSMOSA-N