ID: ALA450868
Chembl Id: CHEMBL450868
PubChem CID: 10327144
Max Phase: Preclinical
Molecular Formula: C46H70O3
Molecular Weight: 671.06
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrocortyne C | Petrocortyne C|CHEMBL450868
Canonical SMILES: C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCc1cc(=O)cc(CCCCCC/C=C/C(O)C#C)o1
Standard InChI: InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-45-41-44(48)42-46(49-45)40-37-34-31-30-32-35-38-43(47)4-2/h1-2,5-6,21-22,27-28,35,38,41-43,47H,7-20,23-26,29-34,36-37,39-40H2/b6-5-,22-21-,28-27-,38-35+
Standard InChI Key: DELOXYOLYWBTNR-PIWYAANRSA-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: 671.06 | Molecular Weight (Monoisotopic): 670.5325 | AlogP: 12.72 | #Rotatable Bonds: 33 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 14.35 | CX LogD: 14.35 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: 1.13 |
| 1. Lim YJ, Park HS, Im KS, Lee C, Hong J, Lee M, Kim Dk D, Jung JH.. (2001) Additional cytotoxic polyacetylenes from the marine sponge Petrosia species., 64 (1): [PMID:11170665] [10.1021/np000252d] |
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