| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592571
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O
Molecular Weight: 327.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1cc(Nc2nccc3cc[nH]c23)ccc1Cl
Standard InChI: InChI=1S/C18H18ClN3O/c1-12(2)7-10-23-16-11-14(3-4-15(16)19)22-18-17-13(5-8-20-17)6-9-21-18/h3-9,11,20H,10H2,1-2H3,(H,21,22)
Standard InChI Key: DECIGQYMVANUEL-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: 5.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 4.70 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.43 |
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):