2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)benzoic acid

ID: ALA4552831

Chembl Id: CHEMBL4552831

PubChem CID: 155556206

Max Phase: Preclinical

Molecular Formula: C27H21ClN2O4S

Molecular Weight: 505.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCc2ccccc21)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1

Standard InChI:  InChI=1S/C27H21ClN2O4S/c28-23-19-9-3-4-11-22(19)35-24(23)26(32)30-21-14-16(12-13-18(21)27(33)34)25(31)29-20-10-5-7-15-6-1-2-8-17(15)20/h1-4,6,8-9,11-14,20H,5,7,10H2,(H,29,31)(H,30,32)(H,33,34)

Standard InChI Key:  NQAJZOLFSOPRMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552831

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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: 505.00

Molecular Weight (Monoisotopic): 504.0911

AlogP: 6.31

#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: 3.22

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.42

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data