2-Amino-9-(4-((6-chloro-2-methoxyacridin-9-yl)amino)butyl)-1,9-dihydro-6H-purin-6-one

ID: ALA5207018

Chembl Id: CHEMBL5207018

PubChem CID: 168294306

Max Phase: Preclinical

Molecular Formula: C23H22ClN7O2

Molecular Weight: 463.93

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc4c(=O)[nH]c(N)nc43)c2c1

Standard InChI:  InChI=1S/C23H22ClN7O2/c1-33-14-5-7-17-16(11-14)19(15-6-4-13(24)10-18(15)28-17)26-8-2-3-9-31-12-27-20-21(31)29-23(25)30-22(20)32/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,28)(H3,25,29,30,32)

Standard InChI Key:  LZGFGOWQBJKFPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207018

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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: 463.93

Molecular Weight (Monoisotopic): 463.1524

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 123.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.18

CX Basic pKa: 8.39

CX LogP: 2.79

CX LogD: 1.95

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.25

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