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

ID: ALA4531940

PubChem CID: 141753915

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O2

Molecular Weight: 443.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C24H24F3N3O2/c1-2-29-21-12-13-28(14-17-6-4-3-5-7-17)16-20(21)22(31)30(23(29)32)15-18-8-10-19(11-9-18)24(25,26)27/h3-11H,2,12-16H2,1H3

Standard InChI Key:  PCRPLOYFDONKHP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.3860   -3.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7931   -4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -3.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -2.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9752   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108   -4.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -5.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -5.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224   -4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0332   -4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296   -2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428   -4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -4.9174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -5.3866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423   -4.2427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531940

   ---

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: 443.47

Molecular Weight (Monoisotopic): 443.1821

AlogP: 3.66

#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: 8.06

CX LogP: 3.83

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.28

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