| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4870333
Max Phase: Preclinical
Molecular Formula: C16H15ClN4OS
Molecular Weight: 346.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)c1nccs1
Standard InChI: InChI=1S/C16H15ClN4OS/c17-11-3-1-10(2-4-11)12-5-6-13(20-12)15(22)21-14(9-18)16-19-7-8-23-16/h1-8,14,20H,9,18H2,(H,21,22)/t14-/m0/s1
Standard InChI Key: DICWHYNSYYFXSE-AWEZNQCLSA-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: 346.84 | Molecular Weight (Monoisotopic): 346.0655 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 2.09 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.29 |
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):