| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4857342
Max Phase: Preclinical
Molecular Formula: C13H14Cl2FN3O
Molecular Weight: 281.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCCNC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1
Standard InChI: InChI=1S/C13H13ClFN3O.ClH/c14-9-2-1-8(7-10(9)15)11-3-4-12(18-11)13(19)17-6-5-16;/h1-4,7,18H,5-6,16H2,(H,17,19);1H
Standard InChI Key: SEFNOWOBDAGKLX-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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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 |
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Properties
| Molecular Weight: 281.72 | Molecular Weight (Monoisotopic): 281.0731 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.91 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 1.56 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.42 |
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):