1-(5-tert-Butyl-2-o-fluoro-phenyl)-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea

ID: ALA4456735

Chembl Id: CHEMBL4456735

PubChem CID: 155526209

Max Phase: Preclinical

Molecular Formula: C20H20ClFN4O

Molecular Weight: 386.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2F)n1

Standard InChI:  InChI=1S/C20H20ClFN4O/c1-20(2,3)17-12-18(26(25-17)16-7-5-4-6-15(16)22)24-19(27)23-14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H2,23,24,27)

Standard InChI Key:  XRXCNBOWASUTEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456735

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.86

Molecular Weight (Monoisotopic): 386.1310

AlogP: 5.61

#Rotatable Bonds: 3

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: 11.36

CX Basic pKa: 1.81

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.22

References

1.  (2016)  7  (7): [10.1039/C6MD00262E]

Source

Source(1):

• Scientific Literature