N-(4-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)butyl)phthalimide

ID: ALA5195028

PubChem CID: 168285852

Max Phase: Preclinical

Molecular Formula: C24H22N6O3

Molecular Weight: 442.48

Names and Identifiers

Canonical SMILES:  Nc1nc(OCc2ccccc2)c2ncn(CCCCN3C(=O)c4ccccc4C3=O)c2n1

Standard InChI:  InChI=1S/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)

Standard InChI Key:  WMJNJQJDGIXMGV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195028

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.48

Molecular Weight (Monoisotopic): 442.1753

AlogP: 3.06

#Rotatable Bonds: 8

Polar Surface Area: 116.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.25

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.95

References

1. Franco Pinto J, Fillion A, Duchambon P, Bombard S, Granzhan A..  (2022)  Acridine-O⁶-benzylguanine hybrids: Synthesis, DNA binding, MGMT inhibition and antiproliferative activity.,  227  [PMID:34731767] [10.1016/j.ejmech.2021.113909]

Source

Source(1):

• Scientific Literature