4-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylcarbamoyl)-2-(3-chlorobenzo[b]thiophene-2-carboxamido)benzoic acid

ID: ALA4548860

Chembl Id: CHEMBL4548860

PubChem CID: 155549230

Max Phase: Preclinical

Molecular Formula: C24H21ClN2O4S

Molecular Weight: 468.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1

Standard InChI:  InChI=1S/C24H21ClN2O4S/c25-20-16-3-1-2-4-19(16)32-21(20)23(29)27-18-11-14(7-8-15(18)24(30)31)22(28)26-17-10-12-5-6-13(17)9-12/h1-4,7-8,11-13,17H,5-6,9-10H2,(H,26,28)(H,27,29)(H,30,31)/t12-,13+,17+/m0/s1

Standard InChI Key:  NYLZOTKDMZVMEA-OGHNNQOOSA-N

Alternative Forms

1. Parent:

   

   ALA4548860

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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: 468.96

Molecular Weight (Monoisotopic): 468.0911

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.22

CX Basic pKa: ┄

CX LogP: 5.60

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.41

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data