2-(2-(2-oxo-5-phenylfuran-3(2H)-ylidene)hydrazinyl)benzoic acid

ID: ALA591267

Chembl Id: CHEMBL591267

Cas Number: 62160-61-6

PubChem CID: 762467

Max Phase: Preclinical

Molecular Formula: C17H12N2O4

Molecular Weight: 308.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC(c2ccccc2)=C/C1=N\Nc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C17H12N2O4/c20-16(21)12-8-4-5-9-13(12)18-19-14-10-15(23-17(14)22)11-6-2-1-3-7-11/h1-10,18H,(H,20,21)/b19-14+

Standard InChI Key:  ZEZWCFCXUHQNSA-XMHGGMMESA-N

Alternative Forms

1. Parent:

   

   ALA591267

   Benzoic acid, 2-[(2-oxo-5-phenyl-3(2H)-furanylidene)hydrazino]-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.29

Molecular Weight (Monoisotopic): 308.0797

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 87.99

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 0.28

CX LogP: 4.46

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.18

References

1. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

Source

Source(1):

• Scientific Literature