4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid

ID: ALA217053

Chembl Id: CHEMBL217053

Cas Number: 870809-73-7

PubChem CID: 11647012

Max Phase: Preclinical

Molecular Formula: C18H13BrN2O4

Molecular Weight: 401.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1

Standard InChI:  InChI=1S/C18H13BrN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)

Standard InChI Key:  DMFOOUGJUFPBOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217053

   2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic Acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.22

Molecular Weight (Monoisotopic): 400.0059

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.40

CX Basic pKa: 0.68

CX LogP: 3.43

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.69

References

1. Ulven T, Receveur JM, Grimstrup M, Rist Ø, Frimurer TM, Gerlach LO, Mathiesen JM, Kostenis E, Uller L, Högberg T..  (2006)  Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits.,  49  (23): [PMID:17154491] [10.1021/jm060657g]

Source

Source(1):

• Scientific Literature