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

ID: ALA2409113

Chembl Id: CHEMBL2409113

PubChem CID: 71812410

Max Phase: Preclinical

Molecular Formula: C19H16F2N4O

Molecular Weight: 354.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C19H16F2N4O/c20-15-9-8-13(10-16(15)21)22-19(26)23-18-11-17(12-6-7-12)24-25(18)14-4-2-1-3-5-14/h1-5,8-12H,6-7H2,(H2,22,23,26)

Standard InChI Key:  WYIBZKHKGMRACH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2409113

   1-(5-Cyclopropyl-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: 354.36

Molecular Weight (Monoisotopic): 354.1292

AlogP: 4.67

#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: 11.31

CX Basic pKa: 1.95

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -2.35

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