4-(4-Chlorophenylcarbamoyl)-2-(3,6-dichlorobenzo[b]thiophene-2-carboxamido)benzoic acid

ID: ALA4549075

Chembl Id: CHEMBL4549075

PubChem CID: 155549239

Max Phase: Preclinical

Molecular Formula: C23H13Cl3N2O4S

Molecular Weight: 519.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1

Standard InChI:  InChI=1S/C23H13Cl3N2O4S/c24-12-2-5-14(6-3-12)27-21(29)11-1-7-15(23(31)32)17(9-11)28-22(30)20-19(26)16-8-4-13(25)10-18(16)33-20/h1-10H,(H,27,29)(H,28,30)(H,31,32)

Standard InChI Key:  JDFCLIQYYXFRFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549075

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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: 519.79

Molecular Weight (Monoisotopic): 517.9662

AlogP: 7.06

#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: 3.17

CX Basic pKa: ┄

CX LogP: 7.29

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.67

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data