1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(3-((2-methyl-6-morpholinopyrimidin-4-yl)amino)phenyl)urea

ID: ALA5269846

Chembl Id: CHEMBL5269846

Max Phase: Preclinical

Molecular Formula: C23H22ClF3N6O2

Molecular Weight: 506.92

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C23H22ClF3N6O2/c1-14-28-20(13-21(29-14)33-7-9-35-10-8-33)30-15-3-2-4-16(11-15)31-22(34)32-17-5-6-19(24)18(12-17)23(25,26)27/h2-6,11-13H,7-10H2,1H3,(H,28,29,30)(H2,31,32,34)

Standard InChI Key:  FOKJZPXZXWUIQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269846

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.92

Molecular Weight (Monoisotopic): 506.1445

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.41

CX Basic pKa: 7.22

CX LogP: 5.80

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -2.13

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature