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ID: ALA2178736
Max Phase: Preclinical
Molecular Formula: C8H8N2S
Molecular Weight: 164.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(2-Pyridyl)Ethyl Isothiocyanate
Synonyms from Alternative Forms(1):
Canonical SMILES: S=C=NCCc1ccccn1
Standard InChI: InChI=1S/C8H8N2S/c11-7-9-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6H2
Standard InChI Key: IVLUFOQCPWIXMW-UHFFFAOYSA-N
Associated Targets(Human)
PC-3 62116 Activities
DU-145 51482 Activities
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Caco-2 12174 Activities
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HepG2 196354 Activities
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PNT1A 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
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Mechanisms of Action
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Properties
| Molecular Weight: 164.23 | Molecular Weight (Monoisotopic): 164.0408 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.25 | 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: 5.31 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.50 | Np Likeness Score: -1.01 |
References
| 1. Melchini A, Needs PW, Mithen RF, Traka MH.. (2012) Enhanced in vitro biological activity of synthetic 2-(2-pyridyl) ethyl isothiocyanate compared to natural 4-(methylsulfinyl) butyl isothiocyanate., 55 (22): [PMID:22998472] [10.1021/jm300929v] |
Source
Source(1):