| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454794
Max Phase: Preclinical
Molecular Formula: C11H19ClN6O3
Molecular Weight: 318.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCOCCOCCOCCn1nncc1CCl
Standard InChI: InChI=1S/C11H19ClN6O3/c12-9-11-10-15-17-18(11)2-4-20-6-8-21-7-5-19-3-1-14-16-13/h10H,1-9H2
Standard InChI Key: MIXFSXQKNSZENK-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: Unknown | 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: 318.76 | Molecular Weight (Monoisotopic): 318.1207 | AlogP: 1.38 | #Rotatable Bonds: 13 |
| Polar Surface Area: 107.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.38 | CX LogP: 0.52 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.18 | Np Likeness Score: -0.95 |
References
| 1. Gehringer M, Laufer SA.. (2019) Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology., 62 (12): [PMID:30565923] [10.1021/acs.jmedchem.8b01153] |
Source
Source(1):