1-(3,4-difluorophenyl)-3-(1,3-diphenyl-1H-pyrazol-5-yl)urea

ID: ALA2409112

Chembl Id: CHEMBL2409112

PubChem CID: 71812409

Max Phase: Preclinical

Molecular Formula: C22H16F2N4O

Molecular Weight: 390.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C22H16F2N4O/c23-18-12-11-16(13-19(18)24)25-22(29)26-21-14-20(15-7-3-1-4-8-15)27-28(21)17-9-5-2-6-10-17/h1-14H,(H2,25,26,29)

Standard InChI Key:  QTXPHCHEMGIMJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2409112

   1-(3,4-Difluorophenyl)-3-(2,5-diphenylpyrazol-3-yl)urea

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: 390.39

Molecular Weight (Monoisotopic): 390.1292

AlogP: 5.46

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.28

CX Basic pKa: 1.28

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.25

References

1. Wen W, Wu W, Romaine IM, Kaufmann K, Du Y, Sulikowski GA, Weaver CD, Lindsley CW..  (2013)  Discovery of 'molecular switches' within a GIRK activator scaffold that afford selective GIRK inhibitors.,  23  (16): [PMID:23838260] [10.1016/j.bmcl.2013.06.023]

Source

Source(1):

• Scientific Literature