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ID: ALA446484
Max Phase: Preclinical
Molecular Formula: C47H72O2
Molecular Weight: 669.09
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Homo-(3S,14S)-Petrocortyne A
Synonyms from Alternative Forms(1):
Canonical SMILES: C#C/C=C\CCCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C
Standard InChI: InChI=1S/C47H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-41-44-47(49)45-42-39-36-33-32-34-37-40-43-46(48)4-2/h1-2,5-6,22-23,28-29,40,43,46-49H,7-21,24-27,30-39H2/b6-5-,23-22-,29-28-,43-40+/t46-,47-/m1/s1
Standard InChI Key: PWEODBAAMOAXBH-VHYXEQQVSA-N
Associated Targets(Human)
A549 127892 Activities
SK-OV-3 52876 Activities
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SK-MEL-2 46422 Activities
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XF498 12972 Activities
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HCT-15 51914 Activities
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Associated Targets(non-human)
Simian virus 40 107 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
| 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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Properties
| Molecular Weight: 669.09 | Molecular Weight (Monoisotopic): 668.5532 | AlogP: 12.52 | #Rotatable Bonds: 32 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 15.32 | CX LogD: 15.32 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.04 | Np Likeness Score: 1.32 |
References
| 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] |
Source
Source(1):