| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683168
Max Phase: Preclinical
Molecular Formula: C24H22N6O3
Molecular Weight: 442.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Cc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C24H22N6O3/c25-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)27-22-21(30(31)32)23(29-24(26)28-22)33-15-18-4-2-1-3-5-18/h1-13H,14-15,25H2,(H3,26,27,28,29)
Standard InChI Key: DCHXFIWIXOKSMG-UHFFFAOYSA-N
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 442.48 | Molecular Weight (Monoisotopic): 442.1753 | AlogP: 4.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 4.60 | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -0.86 |
References
| 1. Lopez S, Margison GP, McElhinney RS, Cordeiro A, McMurry TB, Rozas I.. (2011) Towards more specific O6-methylguanine-DNA methyltransferase (MGMT) inactivators., 19 (5): [PMID:21320783] [10.1016/j.bmc.2011.01.038] |
Source
Source(1):