4-(4-Benzylpiperidine-1-carbonyl)-2-(3-chlorobenzo[b]thiophene-2-carboxamido)benzoic acid

ID: ALA4583233

Chembl Id: CHEMBL4583233

PubChem CID: 155565962

Max Phase: Preclinical

Molecular Formula: C29H25ClN2O4S

Molecular Weight: 533.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl

Standard InChI:  InChI=1S/C29H25ClN2O4S/c30-25-22-8-4-5-9-24(22)37-26(25)27(33)31-23-17-20(10-11-21(23)29(35)36)28(34)32-14-12-19(13-15-32)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16H2,(H,31,33)(H,35,36)

Standard InChI Key:  ZPNQROXULGCMDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583233

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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: 533.05

Molecular Weight (Monoisotopic): 532.1224

AlogP: 6.60

#Rotatable Bonds: 6

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.22

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.47

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data