SID49677176

ID: ALA1464490

Chembl Id: CHEMBL1464490

PubChem CID: 4855101

Max Phase: Preclinical

Molecular Formula: C25H21N3O5S

Molecular Weight: 475.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C25H21N3O5S/c1-2-33-21-14-8-7-13-20(21)28-23(30)16-9-3-5-11-18(16)27-25(28)34-15-22(29)26-19-12-6-4-10-17(19)24(31)32/h3-14H,2,15H2,1H3,(H,26,29)(H,31,32)

Standard InChI Key:  MYFSXFXHHCNNSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1464490

   2-[[2-[3-(2-Ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]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: 475.53

Molecular Weight (Monoisotopic): 475.1202

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 110.52

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays