N-(3-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)-8-((6-chloro-2-methoxyacridin-9-yl)amino)octanamide

ID: ALA5203243

Chembl Id: CHEMBL5203243

PubChem CID: 168293003

Max Phase: Preclinical

Molecular Formula: C35H37ClN8O3

Molecular Weight: 653.19

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCC(=O)NCc3cccc(COc4nc(N)nc5[nH]cnc45)c3)c2c1

Standard InChI:  InChI=1S/C35H37ClN8O3/c1-46-25-12-14-28-27(18-25)31(26-13-11-24(36)17-29(26)42-28)38-15-6-4-2-3-5-10-30(45)39-19-22-8-7-9-23(16-22)20-47-34-32-33(41-21-40-32)43-35(37)44-34/h7-9,11-14,16-18,21H,2-6,10,15,19-20H2,1H3,(H,38,42)(H,39,45)(H3,37,40,41,43,44)

Standard InChI Key:  MYHGBMBMORPOPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203243

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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: 653.19

Molecular Weight (Monoisotopic): 652.2677

AlogP: 6.95

#Rotatable Bonds: 15

Polar Surface Area: 152.96

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.47

CX Basic pKa: 8.39

CX LogP: 5.72

CX LogD: 5.11

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.80

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