N-(8-(2-amino-6-(benzyloxy)-9H-purin-9-yl)octyl)-6-chloro-2-methoxyacridin-9-amine

ID: ALA5207519

Chembl Id: CHEMBL5207519

PubChem CID: 168297676

Max Phase: Preclinical

Molecular Formula: C34H36ClN7O2

Molecular Weight: 610.16

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCn3cnc4c(OCc5ccccc5)nc(N)nc43)c2c1

Standard InChI:  InChI=1S/C34H36ClN7O2/c1-43-25-14-16-28-27(20-25)30(26-15-13-24(35)19-29(26)39-28)37-17-9-4-2-3-5-10-18-42-22-38-31-32(42)40-34(36)41-33(31)44-21-23-11-7-6-8-12-23/h6-8,11-16,19-20,22H,2-5,9-10,17-18,21H2,1H3,(H,37,39)(H2,36,40,41)

Standard InChI Key:  QREXIIMFKILAKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207519

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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: 610.16

Molecular Weight (Monoisotopic): 609.2619

AlogP: 7.80

#Rotatable Bonds: 14

Polar Surface Area: 113.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 7.55

CX LogD: 6.59

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: -0.87

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