| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207018
Max Phase: Preclinical
Molecular Formula: C23H22ClN7O2
Molecular Weight: 463.93
Associated Items:
Representations
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
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 Activities
T98G 1524 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| 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):