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

ID: ALA4575174

PubChem CID: 155561068

Max Phase: Preclinical

Molecular Formula: C23H26N6O3

Molecular Weight: 434.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCn1c(=N)c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21

Standard InChI:  InChI=1S/C23H26N6O3/c1-3-8-28-19(24)17(22(30)25-7-5-9-27-11-13-32-14-12-27)15-18-21(28)26-20-16(2)6-4-10-29(20)23(18)31/h1,4,6,10,15,24H,5,7-9,11-14H2,2H3,(H,25,30)

Standard InChI Key:  KHAMGCFTDSKNJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.1407   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1407   -4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501   -5.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501   -3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5595   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5605   -4.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2566   -5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2545   -3.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9757   -3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9760   -4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6858   -5.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3998   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3995   -3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6852   -3.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2558   -5.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1116   -3.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1112   -5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1104   -5.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8234   -4.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5349   -5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2471   -4.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9544   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6667   -4.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3762   -5.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0863   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0914   -3.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3801   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6638   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6838   -2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3949   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1100   -1.8782    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
 13 14  1  0
  4 15  1  0
  7 16  2  0
 13 17  2  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 31 32  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575174

   ---

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: 434.50

Molecular Weight (Monoisotopic): 434.2066

AlogP: 0.52

#Rotatable Bonds: 6

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: 7.06

CX LogP: -0.09

CX LogD: -0.25

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.90

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