(R)-6-(2-chloro-3-fluorophenyl)-5-methyl-2-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-8-(1-propionylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

ID: ALA4474196

PubChem CID: 138911325

Max Phase: Preclinical

Molecular Formula: C34H39ClFN7O2

Molecular Weight: 632.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cccc(F)c3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1

Standard InChI:  InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m1/s1

Standard InChI Key:  REZLHNFSSBBSFC-XMMPIXPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474196

   ---

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: 632.18

Molecular Weight (Monoisotopic): 631.2838

AlogP: 5.94

#Rotatable Bonds: 6

Polar Surface Area: 86.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.86

CX LogP: 5.85

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.28

Np Likeness Score: -1.44

References

1. Shen J, Zhang T, Zhu SJ, Sun M, Tong L, Lai M, Zhang R, Xu W, Wu R, Ding J, Yun CH, Xie H, Lu X, Ding K..  (2019)  Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFR^{L858R/T790M/C797S}).,  62  (15): [PMID:31298540] [10.1021/acs.jmedchem.9b00576]

2. Shen J, Zhang T, Zhu SJ, Sun M, Tong L, Lai M, Zhang R, Xu W, Wu R, Ding J, Yun CH, Xie H, Lu X, Ding K..  (2019)  Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFR^{L858R/T790M/C797S}).,  62  (15): [PMID:31298540] [10.1021/acs.jmedchem.9b00576]

Source

Source(1):

• Scientific Literature