| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207999
Max Phase: Preclinical
Molecular Formula: C16H20N6O
Molecular Weight: 312.38
Associated Items:
Representations
Canonical SMILES: NCCCCn1cnc2c(OCc3ccccc3)nc(N)nc21
Standard InChI: InChI=1S/C16H20N6O/c17-8-4-5-9-22-11-19-13-14(22)20-16(18)21-15(13)23-10-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10,17H2,(H2,18,20,21)
Standard InChI Key: UURWATJCKKWXKH-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 |
|---|
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: 312.38 | Molecular Weight (Monoisotopic): 312.1699 | AlogP: 1.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.87 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 1.72 | CX LogD: -0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.83 |
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):