Ethyl 2-Imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

ID: ALA4551928

Cas Number: 500147-68-2

PubChem CID: 706445

Max Phase: Preclinical

Molecular Formula: C18H20N4O3

Molecular Weight: 340.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21

Standard InChI:  InChI=1S/C18H20N4O3/c1-4-8-21-14(19)12(18(24)25-5-2)10-13-16(21)20-15-11(3)7-6-9-22(15)17(13)23/h6-7,9-10,19H,4-5,8H2,1-3H3

Standard InChI Key:  UCGIHIJBLPQGTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.0061  -15.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -16.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -14.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -15.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218  -15.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303  -16.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282  -14.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8412  -15.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414  -15.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512  -16.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2652  -15.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2649  -15.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5506  -14.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1295  -17.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770  -14.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9766  -16.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758  -17.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5492  -13.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7166  -13.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6851  -15.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -16.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1006  -15.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562  -13.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2548  -12.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5  8  2  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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  7 15  2  0
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 12 17  1  0
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 14 19  1  0
  4 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4551928

   Ethyl 2-imino-10-methyl-5-oxo-1-propyl-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

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: 340.38

Molecular Weight (Monoisotopic): 340.1535

AlogP: 2.02

#Rotatable Bonds: 4

Polar Surface Area: 89.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.60

CX LogP: 2.03

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.40

References

1. Dong Z, Wang Z, Guo ZQ, Gong S, Zhang T, Liu J, Luo C, Jiang H, Yang CG..  (2020)  Structure-Activity Relationship of SPOP Inhibitors against Kidney Cancer.,  63  (9): [PMID:32297747] [10.1021/acs.jmedchem.0c00161]

Source

Source(1):

• Scientific Literature