6-acetyl-8-(3-bicyclo[1.1.1]pentanyl)-2-[4-[2-(dimethylamino)ethylmethylamino]anilino]-5-methyl-pyrido[2,3-d]pyrimidin-7-one

ID: ALA4759094

PubChem CID: 153630847

Max Phase: Preclinical

Molecular Formula: C26H32N6O2

Molecular Weight: 460.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C23CC(C2)C3)c1=O

Standard InChI:  InChI=1S/C26H32N6O2/c1-16-21-15-27-25(28-19-6-8-20(9-7-19)31(5)11-10-30(3)4)29-23(21)32(24(34)22(16)17(2)33)26-12-18(13-26)14-26/h6-9,15,18H,10-14H2,1-5H3,(H,27,28,29)

Standard InChI Key:  NTYNHLNPPJSNGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.9831  -19.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501  -19.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809  -20.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2379  -17.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478  -17.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6825  -17.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832  -19.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802  -16.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820  -17.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7898  -17.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0817  -16.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588  -16.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629  -17.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568  -17.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558  -17.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455  -17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608  -18.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 19 23  1  0
 20  6  1  0
  6 21  1  0
 21 22  1  0
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 23 25  1  0
 22 26  1  0
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 26 28  2  0
 18 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759094

   ---

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: 460.58

Molecular Weight (Monoisotopic): 460.2587

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 83.36

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.95

CX LogP: 3.24

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -0.96

References

1. Kargbo RB.  (2021)  Cyclin-Dependent Kinase Inhibitors in Cancer Therapeutics.,  12  (1): [PMID:33488958] [10.1021/acsmedchemlett.0c00635]

Source

Source(1):

• Scientific Literature