| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683166
Max Phase: Preclinical
Molecular Formula: C21H17BrN6O4S
Molecular Weight: 529.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Oc2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C21H17BrN6O4S/c22-12-9-17(33-11-12)10-31-20-18(28(29)30)19(26-21(24)27-20)25-14-3-7-16(8-4-14)32-15-5-1-13(23)2-6-15/h1-9,11H,10,23H2,(H3,24,25,26,27)
Standard InChI Key: WHWYGHCFNZDLJF-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: 529.38 | Molecular Weight (Monoisotopic): 528.0215 | AlogP: 5.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.45 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 4.46 | CX LogP: 6.69 | CX LogD: 6.69 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: -1.32 |
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):