| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574291
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O
Molecular Weight: 327.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1cc(Nc2nccc3cccn23)ccc1Cl
Standard InChI: InChI=1S/C18H18ClN3O/c1-13(2)8-11-23-17-12-14(5-6-16(17)19)21-18-20-9-7-15-4-3-10-22(15)18/h3-10,12H,11H2,1-2H3,(H,20,21)
Standard InChI Key: YKWCGOPJCVBJKL-UHFFFAOYSA-N
Associated Targets(Human)
MT2 2907 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 327.82 | Molecular Weight (Monoisotopic): 327.1138 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.82 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Jorgensen WL.. (2016) Computer-aided discovery of anti-HIV agents., 24 (20): [PMID:27485603] [10.1016/j.bmc.2016.07.039] |
Source
Source(1):