| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744800
Max Phase: Preclinical
Molecular Formula: C12H19N3O
Molecular Weight: 221.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2cc(N)ccc2O)CC1
Standard InChI: InChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9,13H2,1H3
Standard InChI Key: DVWDFOXQOMJGGB-UHFFFAOYSA-N
Associated Targets(Human)
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 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: 221.30 | Molecular Weight (Monoisotopic): 221.1528 | AlogP: 0.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.65 | CX Basic pKa: 8.29 | CX LogP: 0.43 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: -0.81 |
References
| 1. Elmenoufy AH,Gentile F,Jay D,Karimi-Busheri F,Yang X,Soueidan OM,Mani RS,Ciniero G,Tuszynski JA,Weinfeld M,West FG. (2020) Design, synthesis and in vitro cell-free/cell-based biological evaluations of novel ERCC1-XPF inhibitors targeting DNA repair pathway., 204 [PMID:32738410] [10.1016/j.ejmech.2020.112658] |
Source
Source(1):