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

ID: ALA4454979

Chembl Id: CHEMBL4454979

PubChem CID: 155523676

Max Phase: Preclinical

Molecular Formula: C21H23ClN4O2

Molecular Weight: 398.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H23ClN4O2/c1-21(2,3)18-13-19(24-20(27)23-15-11-9-14(22)10-12-15)26(25-18)16-7-5-6-8-17(16)28-4/h5-13H,1-4H3,(H2,23,24,27)

Standard InChI Key:  FZWQIGWOXSOHLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454979

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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: 398.89

Molecular Weight (Monoisotopic): 398.1510

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 68.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.36

CX Basic pKa: 1.83

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.86

References

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

Source

Source(1):

• Scientific Literature