| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289058
Max Phase: Preclinical
Molecular Formula: C24H23ClFN3O5
Molecular Weight: 487.92
Associated Items:
Representations
Canonical SMILES: C[C@H](O)N1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
Standard InChI: InChI=1S/C24H23ClFN3O5/c1-11(30)28-22(33)19-14-5-7-27(10-12-2-3-17(26)16(25)8-12)21(32)18(14)20(31)23(34)29(19)24(28)6-4-13-9-15(13)24/h2-3,8,11,13,15,30-31H,4-7,9-10H2,1H3/t11-,13-,15+,24-/m0/s1
Standard InChI Key: AEGLKWHALSRNJG-WYNNWDDRSA-N
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 487.92 | Molecular Weight (Monoisotopic): 487.1310 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.08 | CX Basic pKa: 0.45 | CX LogP: 1.31 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.69 | Np Likeness Score: -0.28 |
References
| 1. Wang Y, Gu SX, He Q, Fan R.. (2021) Advances in the development of HIV integrase strand transfer inhibitors., 225 [PMID:34425310] [10.1016/j.ejmech.2021.113787] |
Source
Source(1):