| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683162
Max Phase: Preclinical
Molecular Formula: C13H14BrN5O4S
Molecular Weight: 416.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OCc2cc(Br)cs2)c([N+](=O)[O-])c(N2CCOCC2)n1
Standard InChI: InChI=1S/C13H14BrN5O4S/c14-8-5-9(24-7-8)6-23-12-10(19(20)21)11(16-13(15)17-12)18-1-3-22-4-2-18/h5,7H,1-4,6H2,(H2,15,16,17)
Standard InChI Key: FREOARGPGHGJFR-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: 416.26 | Molecular Weight (Monoisotopic): 414.9950 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.64 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.91 |
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):