2-(3-Chlorobenzo[b]-thiophene-2-carboxamido)-4-(4-chloro-2-fluoro-phenyl-carbamoyl)benzoic acid

ID: ALA4545329

Chembl Id: CHEMBL4545329

PubChem CID: 57331342

Max Phase: Preclinical

Molecular Formula: C23H13Cl2FN2O4S

Molecular Weight: 503.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1F)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1

Standard InChI:  InChI=1S/C23H13Cl2FN2O4S/c24-12-6-8-16(15(26)10-12)27-21(29)11-5-7-13(23(31)32)17(9-11)28-22(30)20-19(25)14-3-1-2-4-18(14)33-20/h1-10H,(H,27,29)(H,28,30)(H,31,32)

Standard InChI Key:  DCSLANNPGMCIOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4545329

   2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)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: 503.34

Molecular Weight (Monoisotopic): 501.9957

AlogP: 6.55

#Rotatable Bonds: 5

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.17

CX Basic pKa: ┄

CX LogP: 6.82

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.90

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data