2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-5-(4-chlorophenylcarbamoyl)benzoic acid

ID: ALA4555979

Chembl Id: CHEMBL4555979

PubChem CID: 57331463

Max Phase: Preclinical

Molecular Formula: C23H14Cl2N2O4S

Molecular Weight: 485.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1

Standard InChI:  InChI=1S/C23H14Cl2N2O4S/c24-13-6-8-14(9-7-13)26-21(28)12-5-10-17(16(11-12)23(30)31)27-22(29)20-19(25)15-3-1-2-4-18(15)32-20/h1-11H,(H,26,28)(H,27,29)(H,30,31)

Standard InChI Key:  IEAOLAPFRRFFDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555979

   2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.35

Molecular Weight (Monoisotopic): 484.0051

AlogP: 6.41

#Rotatable Bonds: 5

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.35

CX Basic pKa: ┄

CX LogP: 6.68

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.68

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data