N-(3-(7-(3-Amino-4-methylphenylamino)-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-3,5-ditert-butylbenzamide

ID: ALA3781789

Chembl Id: CHEMBL3781789

PubChem CID: 127030266

Max Phase: Preclinical

Molecular Formula: C36H43N7O2

Molecular Weight: 605.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2C)C3)cc1N

Standard InChI:  InChI=1S/C36H43N7O2/c1-21-10-12-27(17-29(21)37)40-33-38-19-24-20-43(34(45)42(9)31(24)41-33)30-18-28(13-11-22(30)2)39-32(44)23-14-25(35(3,4)5)16-26(15-23)36(6,7)8/h10-19H,20,37H2,1-9H3,(H,39,44)(H,38,40,41)

Standard InChI Key:  MEAFUNWMBFISCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781789

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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: 605.79

Molecular Weight (Monoisotopic): 605.3478

AlogP: 7.84

#Rotatable Bonds: 5

Polar Surface Area: 116.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.56

CX Basic pKa: 4.12

CX LogP: 7.77

CX LogD: 7.77

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.19

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