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ID: ALA4440028
Max Phase: Preclinical
Molecular Formula: C13H9F6NOS2
Molecular Weight: 373.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [O-][S@@+](/C=C/CCN=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H9F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-7H,1,3H2/b4-2+/t23-/m0/s1
Standard InChI Key: RHGMNEJBFFWLNY-ZGVNINRLSA-N
Associated Targets(Human)
Exportin-1 375 Activities
HCT-15 51914 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 373.34 | Molecular Weight (Monoisotopic): 373.0030 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.42 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: 0.00 |
References
| 1. Tian X, Gao J, Liu M, Lei Y, Wang F, Chen J, Chu P, Gao J, Long F, Liang M, Long X, Chu H, Liu C, Li X, Sun Q, Li G, Yang Y.. (2020) Small-Molecule Antagonist Targeting Exportin-1 via Rational Structure-Based Discovery., 63 (8): [PMID:32223194] [10.1021/acs.jmedchem.9b01663] |
Source
Source(1):