| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683169
Max Phase: Preclinical
Molecular Formula: C23H21N7O3
Molecular Weight: 443.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Nc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C23H21N7O3/c24-16-6-8-17(9-7-16)26-18-10-12-19(13-11-18)27-21-20(30(31)32)22(29-23(25)28-21)33-14-15-4-2-1-3-5-15/h1-13,26H,14,24H2,(H3,25,27,28,29)
Standard InChI Key: FXTIOWSHKSPXSW-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: 443.47 | Molecular Weight (Monoisotopic): 443.1706 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 154.25 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 5.36 | CX LogP: 5.95 | CX LogD: 5.94 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: -0.89 |
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):