SID24812584

ID: ALA1589539

Chembl Id: CHEMBL1589539

PubChem CID: 135403477

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1

Standard InChI:  InChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10-

Standard InChI Key:  YJCWVVMSKZPPEW-GDNBJRDFSA-N

Alternative Forms

1. Parent:

   

   ALA1589539

   ---

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: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 63.33

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.22

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.57

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays