N-(3-(7-amino-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide

ID: ALA459850

Chembl Id: CHEMBL459850

Cas Number: 839708-29-1

PubChem CID: 10062694

Max Phase: Preclinical

Molecular Formula: C22H19F3N6O2

Molecular Weight: 456.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O

Standard InChI:  InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)

Standard InChI Key:  ZWVLMQTXUWMUII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA459850

   7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one

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: 456.43

Molecular Weight (Monoisotopic): 456.1522

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 104.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.54

References

1. McDermott U, Sharma SV, Dowell L, Greninger P, Montagut C, Lamb J, Archibald H, Raudales R, Tam A, Lee D, Rothenberg SM, Supko JG, Sordella R, Ulkus LE, Iafrate AJ, Maheswaran S, Njauw CN, Tsao H, Drew L, Hanke JH, Ma XJ, Erlander MG, Gray NS, Haber DA, Settleman J..  (2007)  Identification of genotype-correlated sensitivity to selective kinase inhibitors by using high-throughput tumor cell line profiling.,  104  (50): [PMID:18077425] [10.1073/pnas.0707498104]

2. Choi HG, Ren P, Adrian F, Sun F, Lee HS, Wang X, Ding Q, Zhang G, Xie Y, Zhang J, Liu Y, Tuntland T, Warmuth M, Manley PW, Mestan J, Gray NS, Sim T..  (2010)  A type-II kinase inhibitor capable of inhibiting the T315I "gatekeeper" mutant of Bcr-Abl.,  53  (15): [PMID:20604564] [10.1021/jm901808w]

3. Cho H, Shin I, Ju E, Choi S, Hur W, Kim H, Hong E, Kim ND, Choi HG, Gray NS, Sim T..  (2018)  First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia.,  61  (18): [PMID:30153003] [10.1021/acs.jmedchem.8b00882]

Source

Source(1):

• Scientific Literature