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

ID: ALA4559438

PubChem CID: 155558065

Max Phase: Preclinical

Molecular Formula: C25H28N6O3S

Molecular Weight: 492.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=c1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCc1cccs1

Standard InChI:  InChI=1S/C25H28N6O3S/c26-22-19(24(32)27-8-4-9-29-12-14-34-15-13-29)17-20-23(31(22)11-7-18-5-3-16-35-18)28-21-6-1-2-10-30(21)25(20)33/h1-3,5-6,10,16-17,26H,4,7-9,11-15H2,(H,27,32)

Standard InChI Key:  SNRQGLDPQUZXBD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.1224   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7073   -2.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2307   -6.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.0788   -5.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559438

   ---

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: 492.61

Molecular Weight (Monoisotopic): 492.1944

AlogP: 1.88

#Rotatable Bonds: 8

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.49

CX LogP: 1.22

CX LogD: 0.81

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -2.25

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