6-benzyl-3-(cyclobutylmethyl)-1-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione

ID: ALA4475384

PubChem CID: 155537666

Max Phase: Preclinical

Molecular Formula: C21H27N3O2

Molecular Weight: 353.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(CC3CCC3)c1=O)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C21H27N3O2/c1-2-23-19-11-12-22(13-16-7-4-3-5-8-16)15-18(19)20(25)24(21(23)26)14-17-9-6-10-17/h3-5,7-8,17H,2,6,9-15H2,1H3

Standard InChI Key:  ZOKSVBPPRBISSZ-UHFFFAOYSA-N

Molfile:  

 
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   31.1895   -9.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   -9.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2991   -9.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3079   -7.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7220   -7.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7786   -9.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7142   -9.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2948  -10.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5849  -10.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4275   -8.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6308   -9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4212   -8.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2139   -8.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475384

   ---

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: 353.47

Molecular Weight (Monoisotopic): 353.2103

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 47.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 2.46

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.16

References

1. Ma Z, Gao G, Fang K, Sun H..  (2019)  Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-d]pyrimidine-2,4-dione.,  10  (2): [PMID:30783502] [10.1021/acsmedchemlett.8b00531]

Source

Source(1):

• Scientific Literature