(3R,5R,7R)-N-((1S,4S)-4-(24(2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)cyclohexyl)adamantane-1-carboxamide

ID: ALA4873395

PubChem CID: 164620416

Max Phase: Preclinical

Molecular Formula: C37H49N7O3

Molecular Weight: 639.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2n1

Standard InChI:  InChI=1S/C37H49N7O3/c1-23-14-33(45)44(28-6-4-27(5-7-28)39-35(46)37-19-24-15-25(20-37)17-26(16-24)21-37)34-30(23)22-38-36(41-34)40-31-9-8-29(18-32(31)47-3)43-12-10-42(2)11-13-43/h8-9,14,18,22,24-28H,4-7,10-13,15-17,19-21H2,1-3H3,(H,39,46)(H,38,40,41)/t24?,25?,26?,27-,28+,37?

Standard InChI Key:  UJKWXLQWGNFZFP-MLJQLJJWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873395

   ---

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: 639.84

Molecular Weight (Monoisotopic): 639.3897

AlogP: 5.42

#Rotatable Bonds: 7

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 14.00

CX Basic pKa: 7.84

CX LogP: 5.08

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.35

Np Likeness Score: -1.16

References

1. Huang M, Huang Y, Guo J, Yu L, Chang Y, Wang X, Luo J, Huang Y, Tu Z, Lu X, Xu Y, Zhang Z, Zhang Z, Ding K..  (2021)  Pyrido[2, 3-d]pyrimidin-7(8H)-ones as new selective orally bioavailable Threonine Tyrosine Kinase (TTK) inhibitors.,  211  [PMID:33248853] [10.1016/j.ejmech.2020.113023]

Source

Source(1):

• Scientific Literature