4-(5-Chlorothiazol-2-ylcarbamoyl)-2-(5-(4-fluorophenyl)thiophene-2-carboxamido)benzoic acid

ID: ALA4552024

Chembl Id: CHEMBL4552024

PubChem CID: 155555366

Max Phase: Preclinical

Molecular Formula: C22H13ClFN3O4S2

Molecular Weight: 501.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cl)s1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccc(F)cc3)s2)c1

Standard InChI:  InChI=1S/C22H13ClFN3O4S2/c23-18-10-25-22(33-18)27-19(28)12-3-6-14(21(30)31)15(9-12)26-20(29)17-8-7-16(32-17)11-1-4-13(24)5-2-11/h1-10H,(H,26,29)(H,30,31)(H,25,27,28)

Standard InChI Key:  GFWNLRGJEXTBEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552024

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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: 501.95

Molecular Weight (Monoisotopic): 501.0020

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 108.39

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.17

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.62

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data