| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171040
Max Phase: Preclinical
Molecular Formula: C29H26ClN7O2
Molecular Weight: 540.03
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc4c(Oc5ccccc5)nc(N)nc43)c2c1
Standard InChI: InChI=1S/C29H26ClN7O2/c1-38-20-10-12-23-22(16-20)25(21-11-9-18(30)15-24(21)34-23)32-13-5-6-14-37-17-33-26-27(37)35-29(31)36-28(26)39-19-7-3-2-4-8-19/h2-4,7-12,15-17H,5-6,13-14H2,1H3,(H,32,34)(H2,31,35,36)
Standard InChI Key: HEBWQYIMMCFCEA-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 |
|---|
Properties
| Molecular Weight: 540.03 | Molecular Weight (Monoisotopic): 539.1837 | AlogP: 6.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.00 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 5.70 | CX LogD: 4.75 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.16 | Np Likeness Score: -1.04 |
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):