N-(3-(3-(3-chloro-5-hydroxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(trifluoromethyl)benzamide

ID: ALA4474427

PubChem CID: 155536944

Max Phase: Preclinical

Molecular Formula: C28H18ClF3N4O2

Molecular Weight: 534.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H18ClF3N4O2/c29-21-12-19(13-24(37)14-21)26-25(17-7-9-33-10-8-17)16-36(35-26)23-6-2-5-22(15-23)34-27(38)18-3-1-4-20(11-18)28(30,31)32/h1-16,37H,(H,34,38)

Standard InChI Key:  OJHWSNCMRXXDGA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474427

   ---

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: 534.93

Molecular Weight (Monoisotopic): 534.1070

AlogP: 7.23

#Rotatable Bonds: 5

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.34

CX Basic pKa: 4.25

CX LogP: 6.79

CX LogD: 6.74

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.58

References

1. Tarazi H, El-Gamal MI, Oh CH..  (2019)  Discovery of highly potent V600E-B-RAF kinase inhibitors: Molecular modeling study.,  27  (4): [PMID:30660499] [10.1016/j.bmc.2019.01.004]

Source

Source(1):

• Scientific Literature