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

ID: ALA4474094

PubChem CID: 155536633

Max Phase: Preclinical

Molecular Formula: C17H21N3O2

Molecular Weight: 299.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(C)CC2

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

Standard InChI Key:  UGKNRTUAIGSFOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1520   -8.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -9.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -8.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -9.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746   -8.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -8.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712   -9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -9.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -7.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -8.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -8.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768   -9.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573  -10.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475  -11.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836   -9.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883   -9.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991   -9.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8008   -8.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955   -8.1926    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
  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
M  END

Alternative Forms

1. Parent:

   

   ALA4474094

   ---

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: 1.07

#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: 8.02

CX LogP: 1.23

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.06

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