SID4256662

ID: ALA1414184

Chembl Id: CHEMBL1414184

PubChem CID: 1245967

Max Phase: Preclinical

Molecular Formula: C12H11NO3S2

Molecular Weight: 281.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1sccc1NC(=O)c1csc(C)c1

Standard InChI:  InChI=1S/C12H11NO3S2/c1-7-5-8(6-18-7)11(14)13-9-3-4-17-10(9)12(15)16-2/h3-6H,1-2H3,(H,13,14)

Standard InChI Key:  BUIZWUHTUPUZCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1414184

   Methyl 3-{[(5-methyl-3-thienyl)carbonyl]amino}-2-thiophenecarboxylate

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: 281.36

Molecular Weight (Monoisotopic): 281.0180

AlogP: 3.16

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays