N-(3-(4-Fluorophenyl)-1H-pyrazol-5-yl)-3-methylbenzamide

ID: ALA2390984

Chembl Id: CHEMBL2390984

PubChem CID: 846018

Max Phase: Preclinical

Molecular Formula: C17H14FN3O

Molecular Weight: 295.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2cc(-c3ccc(F)cc3)n[nH]2)c1

Standard InChI:  InChI=1S/C17H14FN3O/c1-11-3-2-4-13(9-11)17(22)19-16-10-15(20-21-16)12-5-7-14(18)8-6-12/h2-10H,1H3,(H2,19,20,21,22)

Standard InChI Key:  BEOZXJOMZRZFHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2390984

   N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylbenzamide

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: 295.32

Molecular Weight (Monoisotopic): 295.1121

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: 2.41

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.20

References

1. Pauwels D, Klaassen H, Lahortiga I, Kilonda A, Jacobs K, Sweron B, Corbau R, Chaltin P, Marchand A, Cools J..  (2013)  Identification of novel FLT3 kinase inhibitors.,  63  [PMID:23567961] [10.1016/j.ejmech.2013.03.024]

Source

Source(1):

• Scientific Literature