Details of the Drug

General Information of Drug (ID: DMT7XYE)

Drug Name

Oxalylaminobenzoic acid

Synonyms

oxalylaminobenzoic acid; CHEMBL1241315

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): 3

Molecular Weight (mw)

661.7

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C34H35N3O11
IUPAC Name: 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid
Canonical SMILES: CCC1=C(C=CC(=C1)C[C@@H]2C(=O)N(CC(=O)N2)CCCCOC3=CC=CC(=C3C(=O)OC)O)N(C4=CC=CC=C4C(=O)O)C(=O)C(=O)O
InChI: InChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
InChIKey: BKPFVUCQPXAMRL-HSZRJFAPSA-N