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phenylheptatriyne
ID: ALA444776
Chembl Id: CHEMBL444776
Cas Number: 4300-27-0
PubChem CID: 77981
Max Phase: Preclinical
Molecular Formula: C13H8
Molecular Weight: 164.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: Phenylheptatriyne | Phenylheptatriyne|1-Phenyl-1,3,5-heptatriyne|hepta-1,3,5-triynylbenzene|1,3,5-Heptatriynyl-benzene|4300-27-0|1-Phenylhepta-1,3,5-triyne|Benzene, 1,3,5-heptatriynyl-|CHEBI:671|BL44U3V466|UNII-BL44U3V466|CHEMBL444776|DTXSID00195622|1,3,5-HEPTATRIYN-1-YLBENZENE|PHENYL-1,3,5-HEPTATRIYNE, 1-|BENZENE, 1,3,5-HEPTATRIYN-1-YL-|C08456|A827067|Q27105327
Canonical SMILES: CC#CC#CC#Cc1ccccc1
Standard InChI: InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3
Standard InChI Key: ACKWHAMNCLDPRO-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 164.21 | Molecular Weight (Monoisotopic): 164.0626 | AlogP: 2.06 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.51 | Np Likeness Score: 0.91 |
References
| 1. Wat CK, Biswas RK, Graham EA, Bohm L, Towers GH, Waygood ER.. (1979) Ultraviolet-mediated cytotoxic activity of phenylheptatriyne from Bidens pilosa L., 42 (1): [PMID:469551] [10.1021/np50001a005] |
