N-(tert-Butyl)-3-(2-morpholinoethyl)-8-(4-morpholinophenyl)-3H-imidazo[2,1-i]purin-7-amine

ID: ALA4554343

PubChem CID: 155556330

Max Phase: Preclinical

Molecular Formula: C27H36N8O2

Molecular Weight: 504.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Nc1c(-c2ccc(N3CCOCC3)cc2)nc2c3ncn(CCN4CCOCC4)c3ncn12

Standard InChI:  InChI=1S/C27H36N8O2/c1-27(2,3)31-26-22(20-4-6-21(7-5-20)33-12-16-37-17-13-33)30-25-23-24(29-19-35(25)26)34(18-28-23)9-8-32-10-14-36-15-11-32/h4-7,18-19,31H,8-17H2,1-3H3

Standard InChI Key:  YIHORBJVNZJJJG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554343

   ---

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: 504.64

Molecular Weight (Monoisotopic): 504.2961

AlogP: 3.13

#Rotatable Bonds: 6

Polar Surface Area: 84.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 1.78

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.49

References

1. Pelliccia S, Amato J, Capasso D, Di Gaetano S, Massarotti A, Piccolo M, Irace C, Tron GC, Pagano B, Randazzo A, Novellino E, Giustiniano M..  (2020)  Bio-Inspired Dual-Selective BCL-2/c-MYC G-Quadruplex Binders: Design, Synthesis, and Anticancer Activity of Drug-like Imidazo[2,1-i]purine Derivatives.,  63  (5): [PMID:31241946] [10.1021/acs.jmedchem.9b00262]

Source

Source(1):

• Scientific Literature