3-morpholino-N-(3-(3-p-tolyl-1H-pyrazol-5-yl)phenyl)-4-(trifluoromethyl)benzamide

ID: ALA4526774

PubChem CID: 155544511

Max Phase: Preclinical

Molecular Formula: C28H25F3N4O2

Molecular Weight: 506.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)c(N5CCOCC5)c4)c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C28H25F3N4O2/c1-18-5-7-19(8-6-18)24-17-25(34-33-24)20-3-2-4-22(15-20)32-27(36)21-9-10-23(28(29,30)31)26(16-21)35-11-13-37-14-12-35/h2-10,15-17H,11-14H2,1H3,(H,32,36)(H,33,34)

Standard InChI Key:  JEKPBRRCLQRVQR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526774

   ---

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: 506.53

Molecular Weight (Monoisotopic): 506.1930

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.62

CX Basic pKa: 2.56

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.87

References

1. Jung H, Kim J, Im D, Moon H, Hah JM..  (2019)  Design, synthesis, and in vitro evaluation of N-(3-(3-alkyl-1H-pyrazol-5-yl) phenyl)-aryl amide for selective RAF inhibition.,  29  (4): [PMID:30630714] [10.1016/j.bmcl.2019.01.003]

Source

Source(1):

• Scientific Literature