SID17386780

ID: ALA1612250

Chembl Id: CHEMBL1612250

PubChem CID: 982691

Max Phase: Preclinical

Molecular Formula: C21H17NO4S

Molecular Weight: 379.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C

Standard InChI:  InChI=1S/C21H17NO4S/c1-13-16(21(25)26-2)20(22-19(24)15-11-7-4-8-12-15)27-18(13)17(23)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24)

Standard InChI Key:  RYLQZQIWNKAVGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1612250

   Methyl 2-benzamido-5-benzoyl-4-methylthiophene-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: 379.44

Molecular Weight (Monoisotopic): 379.0878

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays