2-Imino-1,10-dimethyl-N-(3-morpholinopropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4567999

PubChem CID: 155560518

Max Phase: Preclinical

Molecular Formula: C21H26N6O3

Molecular Weight: 410.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(C)c3nc12

Standard InChI:  InChI=1S/C21H26N6O3/c1-14-5-3-8-27-18(14)24-19-16(21(27)29)13-15(17(22)25(19)2)20(28)23-6-4-7-26-9-11-30-12-10-26/h3,5,8,13,22H,4,6-7,9-12H2,1-2H3,(H,23,28)

Standard InChI Key:  JVMVAETWJBFUEL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.2694  -24.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9644  -23.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5641  -22.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9657  -26.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9281  -24.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6354  -25.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3435  -24.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0489  -25.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7549  -25.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7600  -24.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0529  -23.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3407  -24.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3854  -22.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567999

   ---

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: 410.48

Molecular Weight (Monoisotopic): 410.2066

AlogP: 0.43

#Rotatable Bonds: 5

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: -0.31

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.72

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