ID: ALA443508
Chembl Id: CHEMBL443508
Cas Number: 1072807-15-8
PubChem CID: 25015746
Max Phase: Preclinical
Molecular Formula: C11H13NSe
Molecular Weight: 238.19
Molecule Type: Small molecule
Associated Items:
Synonyms: Phenylbutyl Isoselenocyanate | ISC-4|Phenylbutyl Isoselenocyanate|1072807-15-8|(4-isoselenocyanatobutyl)benzene|CHEMBL443508|SCHEMBL4307938|NMPQIJIERCLTOG-UHFFFAOYSA-N
Canonical SMILES: [Se]=C=NCCCCc1ccccc1
Standard InChI: InChI=1S/C11H13NSe/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
Standard InChI Key: NMPQIJIERCLTOG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.19 | Molecular Weight (Monoisotopic): 239.0213 | 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: ┄ |
| 1. Sharma AK, Sharma A, Desai D, Madhunapantula SV, Huh SJ, Robertson GP, Amin S.. (2008) Synthesis and anticancer activity comparison of phenylalkyl isoselenocyanates with corresponding naturally occurring and synthetic isothiocyanates., 51 (24): [PMID:19053750] [10.1021/jm800993r] |
| 2. Frieben EE, Amin S, Sharma AK.. (2019) Development of Isoselenocyanate Compounds' Syntheses and Biological Applications., 62 (11): [PMID:30633510] [10.1021/acs.jmedchem.8b01698] |
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