2-(2-(2-chlorophenoxy)acetamido)-4(oxazol-2-yl)benzoic acid

ID: ALA4554529

Chembl Id: CHEMBL4554529

PubChem CID: 155556141

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O5

Molecular Weight: 372.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1Cl)Nc1cc(-c2ncco2)ccc1C(=O)O

Standard InChI:  InChI=1S/C18H13ClN2O5/c19-13-3-1-2-4-15(13)26-10-16(22)21-14-9-11(17-20-7-8-25-17)5-6-12(14)18(23)24/h1-9H,10H2,(H,21,22)(H,23,24)

Standard InChI Key:  JHEAYWJWHSNDPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554529

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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: 372.76

Molecular Weight (Monoisotopic): 372.0513

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 101.66

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.24

CX Basic pKa: 0.44

CX LogP: 3.61

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.40

References

1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL..  (2019)  Optimizing TRPM4 inhibitors in the MHFP6 chemical space.,  166  [PMID:30708257] [10.1016/j.ejmech.2019.01.048]

Source

Source(1):

• Scientific Literature