SID22413272

ID: ALA3199191

Chembl Id: CHEMBL3199191

PubChem CID: 135401392

Max Phase: Preclinical

Molecular Formula: C15H10N2O4

Molecular Weight: 282.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C15H10N2O4/c18-12-6-5-9(7-13(12)19)8-16-17-14(20)10-3-1-2-4-11(10)15(17)21/h1-8,18-19H/b16-8+

Standard InChI Key:  USSATTYXZDPCRA-LZYBPNLTSA-N

Alternative Forms

1. Parent:

   

   ALA3199191

   ---

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: 282.26

Molecular Weight (Monoisotopic): 282.0641

AlogP: 1.73

#Rotatable Bonds: 2

Polar Surface Area: 90.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.96

CX Basic pKa: ┄

CX LogP: 2.23

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -0.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays