| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683170
Max Phase: Preclinical
Molecular Formula: C23H20N6O4
Molecular Weight: 444.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Oc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C23H20N6O4/c24-16-6-10-18(11-7-16)33-19-12-8-17(9-13-19)26-21-20(29(30)31)22(28-23(25)27-21)32-14-15-4-2-1-3-5-15/h1-13H,14,24H2,(H3,25,26,27,28)
Standard InChI Key: FVZNMXVMBVYCQN-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: 444.45 | Molecular Weight (Monoisotopic): 444.1546 | AlogP: 4.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.45 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 4.46 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -0.94 |
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):