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

ID: ALA4558003

PubChem CID: 155554655

Max Phase: Preclinical

Molecular Formula: C24H27N3O3

Molecular Weight: 405.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(OC)cc1)CC2

Standard InChI:  InChI=1S/C24H27N3O3/c1-3-26-22-13-14-25(15-19-9-11-20(30-2)12-10-19)17-21(22)23(28)27(24(26)29)16-18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3

Standard InChI Key:  MKKPNDONGHKUKW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.4521  -19.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521  -20.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573  -21.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573  -19.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626  -19.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592  -20.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747  -19.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682  -19.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712  -20.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617  -21.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705  -18.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846  -19.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432  -19.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768  -21.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574  -21.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -22.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901  -19.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837  -20.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0992  -20.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009  -19.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956  -19.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367  -19.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283  -19.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223  -19.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243  -20.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381  -21.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412  -20.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183  -21.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089  -20.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  5  4  1  0
  5  6  2  0
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  6 10  1  0
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  8 11  2  0
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  1 13  1  0
  9 14  2  0
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 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 17  1  0
 13 23  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558003

   ---

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: 405.50

Molecular Weight (Monoisotopic): 405.2052

AlogP: 2.65

#Rotatable Bonds: 6

Polar Surface Area: 56.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 2.80

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.06

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