ID: ALA448185
Max Phase: Preclinical
Molecular Formula: C46H70O3
Molecular Weight: 671.06
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Petrotetrayndiol D
Synonyms from Alternative Forms(1):
Canonical SMILES: C#C/C=C\CCCCCCCCCCCCCCC(=O)CCCCC/C=C\CCCCC#CC(O)C#CCCCCCC/C=C/C(O)C#C
Standard InChI: InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,39,44,46-47,49H,7-14,16,18-33,35-36,40-41H2/b6-5-,17-15-,39-34+
Standard InChI Key: RWTVQNNRNGKVDM-FIBWMMFUSA-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: 11.53 | #Rotatable Bonds: 32 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 14.05 | CX LogD: 14.05 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.04 | Np Likeness Score: 1.44 |
| 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(1):
