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ID: ALA203823
Max Phase: Preclinical
Molecular Formula: C16H21N3O3S2
Molecular Weight: 367.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(O)nc(SCC(=O)NCCSCc2ccco2)n1
Standard InChI: InChI=1S/C16H21N3O3S2/c1-2-4-12-9-14(20)19-16(18-12)24-11-15(21)17-6-8-23-10-13-5-3-7-22-13/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,17,21)(H,18,19,20)
Standard InChI Key: WWZZIWIQTQNJDG-UHFFFAOYSA-N
Associated Targets(Human)
CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
HeLa (62764 Activities)
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Associated Targets(non-human)
Falcipain 2 (539 Activities)
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Cysteine protease falcipain-3 (47 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 367.50 | Molecular Weight (Monoisotopic): 367.1024 | AlogP: 2.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 1.60 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -2.28 |
References
| 1. Desai PV, Patny A, Gut J, Rosenthal PJ, Tekwani B, Srivastava A, Avery M.. (2006) Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory., 49 (5): [PMID:16509575] [10.1021/jm0505765] |
| 2. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P.. (2020) Medicinal chemistry insights into novel CDC25 inhibitors., 201 [PMID:32603979] [10.1016/j.ejmech.2020.112374] |
Source
Source(1):