SID14727861

ID: ALA1373655

Chembl Id: CHEMBL1373655

PubChem CID: 9549698

Max Phase: Preclinical

Molecular Formula: C18H14N2O4

Molecular Weight: 322.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1

Standard InChI:  InChI=1S/C18H14N2O4/c1-12-16(9-3-7-15-8-4-10-24-15)17(21)20(19-12)14-6-2-5-13(11-14)18(22)23/h2-11H,1H3,(H,22,23)/b7-3+,16-9-

Standard InChI Key:  ZGIGSXLLYRZRLX-NCEJDAPFSA-N

Alternative Forms

1. Parent:

   

   ALA1373655

   CID 9549698

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: 322.32

Molecular Weight (Monoisotopic): 322.0954

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 83.11

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays