N-(4-Methyl-3-(1-methyl-7-(4-methyl-3-(methylamino)-phenylamino)-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide

ID: ALA3780021

Chembl Id: CHEMBL3780021

PubChem CID: 127030798

Max Phase: Preclinical

Molecular Formula: C30H28F3N7O2

Molecular Weight: 575.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)ccc1C

Standard InChI:  InChI=1S/C30H28F3N7O2/c1-17-8-10-22(13-24(17)34-3)37-28-35-15-20-16-40(29(42)39(4)26(20)38-28)25-14-23(11-9-18(25)2)36-27(41)19-6-5-7-21(12-19)30(31,32)33/h5-15,34H,16H2,1-4H3,(H,36,41)(H,35,37,38)

Standard InChI Key:  IMYMZLGNJBCHNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780021

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 575.60

Molecular Weight (Monoisotopic): 575.2257

AlogP: 6.73

#Rotatable Bonds: 6

Polar Surface Area: 102.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.53

CX Basic pKa: 4.60

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.51

References

1. Liang X, Liu X, Wang B, Zou F, Wang A, Qi S, Chen C, Zhao Z, Wang W, Qi Z, Lv F, Hu Z, Wang L, Zhang S, Liu Q, Liu J..  (2016)  Discovery of 2-((3-Amino-4-methylphenyl)amino)-N-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide (CHMFL-ABL-053) as a Potent, Selective, and Orally Available BCR-ABL/SRC/p38 Kinase Inhibitor for Chronic Myeloid Leukemia.,  59  (5): [PMID:26789553] [10.1021/acs.jmedchem.5b01618]

Source

Source(1):

• Scientific Literature