2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-4-(adamantylcarbamoyl)benzoic acid

ID: ALA4592319

Chembl Id: CHEMBL4592319

PubChem CID: 155569096

Max Phase: Preclinical

Molecular Formula: C27H25ClN2O4S

Molecular Weight: 509.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1

Standard InChI:  InChI=1S/C27H25ClN2O4S/c28-22-19-3-1-2-4-21(19)35-24(22)26(32)29-20-12-15(5-6-18(20)27(33)34)25(31)30-23-16-8-13-7-14(10-16)11-17(23)9-13/h1-6,12-14,16-17,23H,7-11H2,(H,29,32)(H,30,31)(H,33,34)

Standard InChI Key:  CUPOFEFESBEKPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592319

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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: 509.03

Molecular Weight (Monoisotopic): 508.1224

AlogP: 6.06

#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: 6.24

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.35

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data