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

ID: ALA2409116

Chembl Id: CHEMBL2409116

PubChem CID: 71812602

Max Phase: Preclinical

Molecular Formula: C21H20F2N4O

Molecular Weight: 382.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C21H20F2N4O/c22-17-11-10-15(12-18(17)23)24-21(28)25-20-13-19(14-6-4-5-7-14)26-27(20)16-8-2-1-3-9-16/h1-3,8-14H,4-7H2,(H2,24,25,28)

Standard InChI Key:  NTHMQZNUIUQADR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2409116

   1-(5-Cyclopentyl-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: 382.41

Molecular Weight (Monoisotopic): 382.1605

AlogP: 5.45

#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: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -2.20

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