1-(4-(5-(trifluoromethyl)-1H-indazol-1-yl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea

ID: ALA4544872

Chembl Id: CHEMBL4544872

PubChem CID: 155553246

Max Phase: Preclinical

Molecular Formula: C22H14F6N4O

Molecular Weight: 464.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-n2ncc3cc(C(F)(F)F)ccc32)cc1)Nc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H14F6N4O/c23-21(24,25)14-1-4-16(5-2-14)30-20(33)31-17-6-8-18(9-7-17)32-19-10-3-15(22(26,27)28)11-13(19)12-29-32/h1-12H,(H2,30,31,33)

Standard InChI Key:  WCZLZZKSICSWFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544872

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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: 464.37

Molecular Weight (Monoisotopic): 464.1072

AlogP: 6.71

#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: 11.72

CX Basic pKa: 0.60

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.47

References

1. Chen F, Fang Y, Zhao R, Le J, Zhang B, Huang R, Chen Z, Shao J..  (2019)  Evolution in medicinal chemistry of sorafenib derivatives for hepatocellular carcinoma.,  179  [PMID:31306818] [10.1016/j.ejmech.2019.06.070]

Source

Source(1):

• Scientific Literature