2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-5-(4-(2,6-dichlorophenyl)-piperidine-1-carbonyl)benzoic acid

ID: ALA4563948

Chembl Id: CHEMBL4563948

PubChem CID: 155559644

Max Phase: Preclinical

Molecular Formula: C28H21Cl3N2O4S

Molecular Weight: 587.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(C(=O)N2CCC(c3c(Cl)cccc3Cl)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl

Standard InChI:  InChI=1S/C28H21Cl3N2O4S/c29-19-5-3-6-20(30)23(19)15-10-12-33(13-11-15)27(35)16-8-9-21(18(14-16)28(36)37)32-26(34)25-24(31)17-4-1-2-7-22(17)38-25/h1-9,14-15H,10-13H2,(H,32,34)(H,36,37)

Standard InChI Key:  YJHHQVVZAKNGPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563948

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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: 587.91

Molecular Weight (Monoisotopic): 586.0288

AlogP: 7.83

#Rotatable Bonds: 5

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: 3.35

CX Basic pKa: ┄

CX LogP: 7.76

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.45

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data