2-(6-Chlorobenzo[b]thiophene-2-carboxamido)-4-(4-chlorophenylcarbamoyl)benzoic acid

ID: ALA4546402

Chembl Id: CHEMBL4546402

PubChem CID: 155552382

Max Phase: Preclinical

Molecular Formula: C23H14Cl2N2O4S

Molecular Weight: 485.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2cc3ccc(Cl)cc3s2)c1

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

Standard InChI Key:  LTGWPFNCTMJLKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546402

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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: 3.17

CX Basic pKa: ┄

CX LogP: 6.68

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.62

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data