2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-4-(5-chloropyridin-2-yl-carbamoyl)benzoic acid

ID: ALA4527040

Chembl Id: CHEMBL4527040

PubChem CID: 155544198

Max Phase: Preclinical

Molecular Formula: C22H13Cl2N3O4S

Molecular Weight: 486.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1

Standard InChI:  InChI=1S/C22H13Cl2N3O4S/c23-12-6-8-17(25-10-12)27-20(28)11-5-7-13(22(30)31)15(9-11)26-21(29)19-18(24)14-3-1-2-4-16(14)32-19/h1-10H,(H,26,29)(H,30,31)(H,25,27,28)

Standard InChI Key:  WZTIRVMYDPGSPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4527040

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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: 486.34

Molecular Weight (Monoisotopic): 485.0004

AlogP: 5.81

#Rotatable Bonds: 5

Polar Surface Area: 108.39

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.17

CX Basic pKa: 0.76

CX LogP: 6.06

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.96

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data