| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA390995
Max Phase: Preclinical
Molecular Formula: C31H48O6
Molecular Weight: 516.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C\CC[C@@H](O)[C@@H]1C
Standard InChI: InChI=1S/C31H48O6/c1-7-8-13-24(5)31-25(6)27(33)16-11-9-15-22(3)30(36)23(4)18-19-26(32)20-28(34)21(2)14-10-12-17-29(35)37-31/h7-10,12-15,17-19,21-28,30-34,36H,1,11,16,20H2,2-6H3/b13-8-,14-10+,15-9-,17-12-,19-18-/t21-,22+,23+,24+,25+,26+,27-,28+,30-,31+/m1/s1
Standard InChI Key: LJOAUXMVKKHPHN-KFJGQHIXSA-N
Associated Targets(Human)
HeLa 62764 Activities
1A9 618 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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1A9/ptx-10 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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1A9/ptx-22 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 516.72 | Molecular Weight (Monoisotopic): 516.3451 | AlogP: 4.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 2.54 |
References
| 1. Jung WH, Harrison C, Shin Y, Fournier JH, Balachandran R, Raccor BS, Sikorski RP, Vogt A, Curran DP, Day BW.. (2007) Total synthesis and biological evaluation of C16 analogs of (-)-dictyostatin., 50 (13): [PMID:17542572] [10.1021/jm061385k] |
Source
Source(1):