SID17386628

ID: ALA1582535

Chembl Id: CHEMBL1582535

Cas Number: 514836-86-3

PubChem CID: 1748303

Max Phase: Preclinical

Molecular Formula: C25H22N2O4S

Molecular Weight: 446.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccccc1

Standard InChI:  InChI=1S/C25H22N2O4S/c1-4-30-25(29)21-20(17-11-7-5-8-12-17)16(3)32-24(21)26-23(28)19-15(2)31-27-22(19)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,26,28)

Standard InChI Key:  JHWIGFNRLAPJKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1582535

   Ethyl 5-methyl-2-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-4-phenylthiophene-3-carboxylate

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: 446.53

Molecular Weight (Monoisotopic): 446.1300

AlogP: 6.12

#Rotatable Bonds: 6

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.53

CX Basic pKa: ┄

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays