N-(2-(2-(2-(2-amino-6-(benzyloxy)-9H-purin-9-yl)ethoxy)ethoxy)ethyl)-6-chloro-2-methoxyacridin-9-amine

ID: ALA5205895

Chembl Id: CHEMBL5205895

PubChem CID: 168297818

Max Phase: Preclinical

Molecular Formula: C32H32ClN7O4

Molecular Weight: 614.11

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCn3cnc4c(OCc5ccccc5)nc(N)nc43)c2c1

Standard InChI:  InChI=1S/C32H32ClN7O4/c1-41-23-8-10-26-25(18-23)28(24-9-7-22(33)17-27(24)37-26)35-11-13-42-15-16-43-14-12-40-20-36-29-30(40)38-32(34)39-31(29)44-19-21-5-3-2-4-6-21/h2-10,17-18,20H,11-16,19H2,1H3,(H,35,37)(H2,34,38,39)

Standard InChI Key:  ANCPKSTYVAEJTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205895

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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: 614.11

Molecular Weight (Monoisotopic): 613.2204

AlogP: 5.50

#Rotatable Bonds: 14

Polar Surface Area: 131.46

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 8.38

CX LogP: 5.10

CX LogD: 4.15

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -1.05

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