| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SQUAMOSTATIN E
ID: ALA2016769
Max Phase: Preclinical
Molecular Formula: C37H66O7
Molecular Weight: 622.93
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Squamostatin E
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@H](O)CC[C@@H](O)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
Standard InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34-,35-,36-/m0/s1
Standard InChI Key: VZEPVAAWZDUQLP-VTNWVGIRSA-N
Associated Targets(non-human)
CCRF S-180 1031 Activities
Molecule Features
| Natural Product: Yes | 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: 622.93 | Molecular Weight (Monoisotopic): 622.4809 | AlogP: 7.86 | #Rotatable Bonds: 25 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 8.68 | CX LogD: 8.68 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.07 | Np Likeness Score: 1.84 |
References
| 1. Chen Y, Chen JW, Xu SS, Wang Y, Li X, Cai BC, Fan NB.. (2012) Antitumor activity of annonaceous acetogenins in HepS and S180 xenografts bearing mice., 22 (8): [PMID:22446092] [10.1016/j.bmcl.2012.02.109] |
Source
Source(1):