| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865734
Max Phase: Preclinical
Molecular Formula: C21H21F3N4O2S
Molecular Weight: 450.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1(c2nc(CO)cs2)CCNCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
Standard InChI: InChI=1S/C21H21F3N4O2S/c22-21(23,24)14-3-1-13(2-4-14)16-5-6-17(27-16)18(30)28-20(7-9-25-10-8-20)19-26-15(11-29)12-31-19/h1-6,12,25,27,29H,7-11H2,(H,28,30)
Standard InChI Key: BYGCDMVZYYLCCB-UHFFFAOYSA-N
Associated Targets(Human)
TZM 838 Activities
Associated Targets(non-human)
Envelope glycoprotein gp160 755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human immunodeficiency virus type 1 reverse transcriptase 18245 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: 450.49 | Molecular Weight (Monoisotopic): 450.1337 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.04 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 9.50 | CX LogP: 2.13 | CX LogD: 0.06 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.78 |
References
| 1. Iusupov IR, Curreli F, Spiridonov EA, Markov PO, Ahmed S, Belov DS, Manasova EV, Altieri A, Kurkin AV, Debnath AK.. (2021) Design of gp120 HIV-1 entry inhibitors by scaffold hopping via isosteric replacements., 224 [PMID:34246921] [10.1016/j.ejmech.2021.113681] |
Source
Source(1):