| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590979
Max Phase: Preclinical
Molecular Formula: C22H18ClN5O
Molecular Weight: 403.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2Cl)c1
Standard InChI: InChI=1S/C22H18ClN5O/c1-14-9-15(3-2-8-24)11-18(10-14)29-20-12-17(6-7-19(20)23)27-22-26-13-25-21(28-22)16-4-5-16/h2-3,6-7,9-13,16H,4-5H2,1H3,(H,25,26,27,28)/b3-2+
Standard InChI Key: MCYUDKOFEMYPDV-NSCUHMNNSA-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 |
|---|
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: 403.87 | Molecular Weight (Monoisotopic): 403.1200 | AlogP: 5.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 3.85 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.05 |
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):