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

ID: ALA4513680

PubChem CID: 155539178

Max Phase: Preclinical

Molecular Formula: C23H24FN3O2

Molecular Weight: 393.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccccc3F)c1=O)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C23H24FN3O2/c1-2-26-21-12-13-25(14-17-8-4-3-5-9-17)16-19(21)22(28)27(23(26)29)15-18-10-6-7-11-20(18)24/h3-11H,2,12-16H2,1H3

Standard InChI Key:  ODCWITPOOPFHNN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.4041  -21.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1094  -21.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1094  -20.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8146  -20.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8112  -21.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2267  -20.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5202  -20.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2233  -21.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5138  -21.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5225  -19.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9366  -20.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6952  -20.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9887  -20.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2803  -20.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5743  -20.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5763  -21.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2902  -21.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9933  -21.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9288  -21.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5094  -22.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7995  -22.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6421  -20.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6357  -21.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3404  -21.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0512  -21.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0529  -20.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3476  -20.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3490  -19.2495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
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  5  8  1  0
  6 10  1  0
  9  7  1  0
  7  8  1  0
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  8 11  2  0
  7 12  1  0
  1 13  1  0
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 18 19  2  0
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  9 20  2  0
 10 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513680

   ---

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: 393.46

Molecular Weight (Monoisotopic): 393.1853

AlogP: 2.78

#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: 8.02

CX LogP: 3.10

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.54

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