| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869501
Max Phase: Preclinical
Molecular Formula: C16H18N4O2S
Molecular Weight: 330.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2cc3ccccc3[nH]2)sc1CO
Standard InChI: InChI=1S/C16H18N4O2S/c1-9-14(8-21)23-16(18-9)13(7-17)20-15(22)12-6-10-4-2-3-5-11(10)19-12/h2-6,13,19,21H,7-8,17H2,1H3,(H,20,22)/t13-/m0/s1
Standard InChI Key: OVYNSPKXRDSQBW-ZDUSSCGKSA-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 |
|---|
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: 330.41 | Molecular Weight (Monoisotopic): 330.1150 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 8.37 | CX LogP: 0.43 | CX LogD: -0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.97 |
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):