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(E)-1-(2,3-dihydro-6-methyl-4H-1-benzoselenin-4-one)-4-phenylthiosemicarbazone
ID: ALA4436537
Chembl Id: CHEMBL4436537
PubChem CID: 155511945
Max Phase: Preclinical
Molecular Formula: C17H17N3SSe
Molecular Weight: 374.37
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1)CC[Se]2
Standard InChI: InChI=1S/C17H17N3SSe/c1-12-7-8-16-14(11-12)15(9-10-22-16)19-20-17(21)18-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20,21)/b19-15+
Standard InChI Key: YUBXELRNUTXWDQ-XDJHFCHBSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 374.37 | Molecular Weight (Monoisotopic): 375.0308 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
1. Xu H, Su X, Liu XQ, Zhang KP, Hou Z, Guo C.. (2019) Design, synthesis and biological evaluation of novel semicarbazone-selenochroman-4-ones hybrids as potent antifungal agents., 29 (23): [PMID:31615700] [10.1016/j.bmcl.2019.126726] |