ID: ALA370148
Max Phase: Preclinical
Molecular Formula: C34H46O10
Molecular Weight: 614.73
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Truncated Brevetoxin B
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)C(C)=CC(=O)O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1
Standard InChI: InChI=1S/C34H46O10/c1-18(17-35)10-20-12-25(36)34(6)27(38-20)14-23-24(42-34)13-22-21(39-23)8-7-9-31(3)29(40-22)16-32(4)26(43-31)15-28-33(5,44-32)19(2)11-30(37)41-28/h7-8,11,17,20-29,36H,1,9-10,12-16H2,2-6H3/b8-7-/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34+/m1/s1
Standard InChI Key: AUTFJWOBWUVINB-BXILJZQKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 614.73 | Molecular Weight (Monoisotopic): 614.3091 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: 2.71 |
| 1. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
| 2. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
Source(1):
