| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342991
Max Phase: Preclinical
Molecular Formula: C23H15F2N3O4
Molecular Weight: 435.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cc2c1
Standard InChI: InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)
Standard InChI Key: RQCNWTHUESPRKJ-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 |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 435.39 | Molecular Weight (Monoisotopic): 435.1031 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.21 |
References
| 1. Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Bollini M, Anderson KS, Jorgensen WL.. (2014) Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers., 5 (11): [PMID:25408842] [10.1021/ml5003713] |
| 2. Jorgensen WL.. (2016) Computer-aided discovery of anti-HIV agents., 24 (20): [PMID:27485603] [10.1016/j.bmc.2016.07.039] |
Source
Source(1):