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

ID: ALA2409115

Chembl Id: CHEMBL2409115

PubChem CID: 70789149

Max Phase: Preclinical

Molecular Formula: C20H18F2N4O

Molecular Weight: 368.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C20H18F2N4O/c21-16-10-9-14(11-17(16)22)23-20(27)24-19-12-18(13-5-4-6-13)25-26(19)15-7-2-1-3-8-15/h1-3,7-13H,4-6H2,(H2,23,24,27)

Standard InChI Key:  OVKLTZBQWAZPAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2409115

   1-(5-Cyclobutyl-2-phenylpyrazol-3-yl)-3-(3,4-difluorophenyl)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: 368.39

Molecular Weight (Monoisotopic): 368.1449

AlogP: 5.06

#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: 11.31

CX Basic pKa: 1.95

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -2.26

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