N-(4-(2-amino-6-phenoxy-9H-purin-9-yl)butyl)-6-chloro-2-methoxyacridin-9-amine

ID: ALA5171040

Chembl Id: CHEMBL5171040

PubChem CID: 168269865

Max Phase: Preclinical

Molecular Formula: C29H26ClN7O2

Molecular Weight: 540.03

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc4c(Oc5ccccc5)nc(N)nc43)c2c1

Standard InChI:  InChI=1S/C29H26ClN7O2/c1-38-20-10-12-23-22(16-20)25(21-11-9-18(30)15-24(21)34-23)32-13-5-6-14-37-17-33-26-27(37)35-29(31)36-28(26)39-19-7-3-2-4-8-19/h2-4,7-12,15-17H,5-6,13-14H2,1H3,(H,32,34)(H2,31,35,36)

Standard InChI Key:  HEBWQYIMMCFCEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171040

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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: 540.03

Molecular Weight (Monoisotopic): 539.1837

AlogP: 6.46

#Rotatable Bonds: 9

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: 5.70

CX LogD: 4.75

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -1.04

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