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

ID: ALA2409110

Chembl Id: CHEMBL2409110

Cas Number: 1448705-06-3

PubChem CID: 48750778

Max Phase: Preclinical

Molecular Formula: C18H16F2N4O

Molecular Weight: 342.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(Cc2ccccc2)n1

Standard InChI:  InChI=1S/C18H16F2N4O/c1-12-9-17(24(23-12)11-13-5-3-2-4-6-13)22-18(25)21-14-7-8-15(19)16(20)10-14/h2-10H,11H2,1H3,(H2,21,22,25)

Standard InChI Key:  FRKCJYHCVRFZIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2409110

   1-(1-Benzyl-3-methyl-1H-pyrazol-5-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: 342.35

Molecular Weight (Monoisotopic): 342.1292

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: 2.66

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.62

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