4-(4-Chlorophenylcarbamoyl)-2-(5-phenylthiophene-2-carboxamido)benzoic acid

ID: ALA4521179

Chembl Id: CHEMBL4521179

PubChem CID: 155542395

Max Phase: Preclinical

Molecular Formula: C25H17ClN2O4S

Molecular Weight: 476.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1

Standard InChI:  InChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)16-6-11-19(25(31)32)20(14-16)28-24(30)22-13-12-21(33-22)15-4-2-1-3-5-15/h1-14H,(H,27,29)(H,28,30)(H,31,32)

Standard InChI Key:  ATUOPYKXHTWOPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4521179

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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: 476.94

Molecular Weight (Monoisotopic): 476.0598

AlogP: 6.27

#Rotatable Bonds: 6

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: 3.17

CX Basic pKa: ┄

CX LogP: 6.63

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.39

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data