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

ID: ALA4536526

PubChem CID: 155548290

Max Phase: Preclinical

Molecular Formula: C23H23Cl2N3O2

Molecular Weight: 444.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2

Standard InChI:  InChI=1S/C23H23Cl2N3O2/c1-2-27-21-10-11-26(13-17-4-3-5-19(25)12-17)15-20(21)22(29)28(23(27)30)14-16-6-8-18(24)9-7-16/h3-9,12H,2,10-11,13-15H2,1H3

Standard InChI Key:  TYNSCWWAACZQFM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   29.0020   -2.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0020   -2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7073   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7073   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4126   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4091   -2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8247   -2.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1181   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8212   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1117   -3.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1205   -0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5345   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2931   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5268   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1074   -4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3975   -4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2401   -2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2336   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9384   -3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6492   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6509   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9456   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5866   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8783   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1723   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1742   -2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8881   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5912   -2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3553   -3.3047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4636   -1.6530    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
  9 14  2  0
 10 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 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
 20 29  1  0
 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536526

   ---

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: 444.36

Molecular Weight (Monoisotopic): 443.1167

AlogP: 3.94

#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: 7.29

CX LogP: 4.16

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

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