SID16953325

ID: ALA1313206

Chembl Id: CHEMBL1313206

Cas Number: 554423-83-5

PubChem CID: 3762369

Max Phase: Preclinical

Molecular Formula: C13H18ClNO3S

Molecular Weight: 303.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl

Standard InChI:  InChI=1S/C13H18ClNO3S/c1-4-18-13(17)11-9(5-8(2)3)7-19-12(11)15-10(16)6-14/h7-8H,4-6H2,1-3H3,(H,15,16)

Standard InChI Key:  JODIIXWJOSLNFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313206

   2-(2-Chloro-acetylamino)-4-isobutyl-thiophene-3-carboxylic acid ethyl ester

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: 303.81

Molecular Weight (Monoisotopic): 303.0696

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays