SID24823598

ID: ALA1994856

Chembl Id: CHEMBL1994856

PubChem CID: 4068459

Max Phase: Preclinical

Molecular Formula: C25H20N2O5

Molecular Weight: 428.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(=O)NCc3ccccc3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1

Standard InChI:  InChI=1S/C25H20N2O5/c1-31-20-12-9-18-13-21(23(28)26-15-16-5-3-2-4-6-16)24(32-22(18)14-20)27-19-10-7-17(8-11-19)25(29)30/h2-14H,15H2,1H3,(H,26,28)(H,29,30)/b27-24-

Standard InChI Key:  JLQPJDWXUYQTIE-PNHLSOANSA-N

Alternative Forms

1. Parent:

   

   ALA1994856

   4-[[3-(Benzylcarbamoyl)-7-methoxychromen-2-ylidene]amino]benzoic acid

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: 428.44

Molecular Weight (Monoisotopic): 428.1372

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa: 0.74

CX LogP: 4.17

CX LogD: 1.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays