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

ID: ALA4561096

PubChem CID: 155558629

Max Phase: Preclinical

Molecular Formula: C24H27N3O2

Molecular Weight: 389.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccccc3C)c1=O)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C24H27N3O2/c1-3-26-22-13-14-25(15-19-10-5-4-6-11-19)17-21(22)23(28)27(24(26)29)16-20-12-8-7-9-18(20)2/h4-12H,3,13-17H2,1-2H3

Standard InChI Key:  GDFJXAREYJPJLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.4230  -13.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4230  -13.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1283  -14.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1283  -12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8336  -13.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8301  -13.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2457  -13.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5391  -12.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2422  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5327  -14.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5414  -11.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9555  -12.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7141  -12.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0076  -13.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2993  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5932  -13.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5952  -13.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3091  -14.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0122  -13.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9478  -14.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5283  -15.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8185  -15.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6611  -13.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6546  -13.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3593  -14.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0702  -13.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0719  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3665  -12.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3679  -11.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  5  8  1  0
  6 10  1  0
  9  7  1  0
  7  8  1  0
  9 10  1  0
  8 11  2  0
  7 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  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:

   

   ALA4561096

   ---

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: 389.50

Molecular Weight (Monoisotopic): 389.2103

AlogP: 2.94

#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: 8.07

CX LogP: 3.47

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.29

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