| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683171
Max Phase: Preclinical
Molecular Formula: C24H20N6O4
Molecular Weight: 456.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)c2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C24H20N6O4/c25-18-10-6-16(7-11-18)21(31)17-8-12-19(13-9-17)27-22-20(30(32)33)23(29-24(26)28-22)34-14-15-4-2-1-3-5-15/h1-13H,14,25H2,(H3,26,27,28,29)
Standard InChI Key: VCIOVTDRZWSVLH-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: 456.46 | Molecular Weight (Monoisotopic): 456.1546 | AlogP: 4.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 159.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 3.96 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -0.92 |
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):