| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5195028
Max Phase: Preclinical
Molecular Formula: C24H22N6O3
Molecular Weight: 442.48
Associated Items:
Representations
Canonical SMILES: Nc1nc(OCc2ccccc2)c2ncn(CCCCN3C(=O)c4ccccc4C3=O)c2n1
Standard InChI: InChI=1S/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)
Standard InChI Key: WMJNJQJDGIXMGV-UHFFFAOYSA-N
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 Activities
T98G 1524 Activities
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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: 442.48 | Molecular Weight (Monoisotopic): 442.1753 | AlogP: 3.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.25 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.95 |
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):