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ID: ALA4859742
Max Phase: Preclinical
Molecular Formula: C11H7ClN4S2
Molecular Weight: 294.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1nss/c1=N\c1cc(-c2ccccc2)n[nH]1
Standard InChI: InChI=1S/C11H7ClN4S2/c12-10-11(17-18-16-10)13-9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)/b13-11-
Standard InChI Key: RIICMGQTNMCDSB-QBFSEMIESA-N
Associated Targets(Human)
MCF7 (126967 Activities)
5637 (630 Activities)
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DU-145 (51482 Activities)
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PANC-1 (6144 Activities)
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A-431 (6446 Activities)
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Associated Targets(non-human)
Feline immunodeficiency virus (139 Activities)
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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 |
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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: 294.79 | Molecular Weight (Monoisotopic): 293.9801 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 2.00 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.36 |
References
| 1. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM.. (2021) Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents., 43 [PMID:33951490] [10.1016/j.bmcl.2021.128078] |
| 2. Laitinen T, Meili T, Koyioni M, Koutentis PA, Poso A, Hofmann-Lehmann R, Asquith CRM.. (2022) Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection., 68 [PMID:35653871] [10.1016/j.bmc.2022.116834] |
Source
Source(1):