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

ID: ALA4537170

PubChem CID: 141753914

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O2

Molecular Weight: 409.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3cccc(Cl)c3)c1=O)CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C23H24ClN3O2/c1-2-26-21-11-12-25(14-17-7-4-3-5-8-17)16-20(21)22(28)27(23(26)29)15-18-9-6-10-19(24)13-18/h3-10,13H,2,11-12,14-16H2,1H3

Standard InChI Key:  LRJPYTZUQUFOGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.2911  -18.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911  -19.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964  -19.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964  -18.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017  -18.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982  -19.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138  -18.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072  -18.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103  -19.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008  -19.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095  -17.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236  -18.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822  -18.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757  -18.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674  -18.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613  -18.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633  -19.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772  -19.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803  -19.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8159  -19.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964  -20.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866  -21.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292  -18.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227  -19.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2274  -19.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383  -19.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400  -18.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346  -18.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6484  -18.1817    0.0000 Cl  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
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537170

   ---

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: 409.92

Molecular Weight (Monoisotopic): 409.1557

AlogP: 3.29

#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: 8.05

CX LogP: 3.56

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.51

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