SID14727947

ID: ALA1573586

Chembl Id: CHEMBL1573586

PubChem CID: 135423683

Max Phase: Preclinical

Molecular Formula: C18H12N2O3

Molecular Weight: 304.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc2c1N=C(c1[nH]c3ccccc3c1O)C2=O

Standard InChI:  InChI=1S/C18H12N2O3/c1-9(21)10-6-4-7-12-14(10)20-16(18(12)23)15-17(22)11-5-2-3-8-13(11)19-15/h2-8,19,22H,1H3

Standard InChI Key:  GTFMKVFDZXKNAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1573586

   ---

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: 304.31

Molecular Weight (Monoisotopic): 304.0848

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.56

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: 0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays