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

ID: ALA4475478

PubChem CID: 155538110

Max Phase: Preclinical

Molecular Formula: C17H21N3O2

Molecular Weight: 299.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H21N3O2/c1-3-20-15-9-10-19(11-13-7-5-4-6-8-13)12-14(15)16(21)18(2)17(20)22/h4-8H,3,9-12H2,1-2H3

Standard InChI Key:  WHYMRVDXDGWBQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   18.9110  -14.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9110  -15.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162  -15.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162  -14.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3215  -14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3180  -15.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7336  -14.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0271  -14.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7301  -15.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0206  -15.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0294  -13.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4435  -14.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2021  -14.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4955  -14.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7872  -14.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0812  -14.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0832  -15.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7970  -15.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001  -15.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4357  -15.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0163  -16.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3064  -16.9687    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
M  END

Alternative Forms

1. Parent:

   

   ALA4475478

   ---

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: 299.37

Molecular Weight (Monoisotopic): 299.1634

AlogP: 1.13

#Rotatable Bonds: 3

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: 8.11

CX LogP: 1.23

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.21

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