| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555073
Max Phase: Preclinical
Molecular Formula: C35H50O10
Molecular Weight: 630.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2[C@H](O1)[C@H]1[C@@H](OC)/C=C(/COC(C)=O)[C@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@]1(C)O3
Standard InChI: InChI=1S/C35H50O10/c1-7-8-9-10-11-12-22-13-20-14-24(37)28(32(39)40)30-27(20)31(44-22)29-25(42-6)15-21(18-43-19(2)36)23-16-33(3,4)35(23,41)26(38)17-34(29,5)45-30/h14-15,22-23,25-26,29,31,37-38,41H,7-13,16-18H2,1-6H3,(H,39,40)/b21-15-/t22-,23-,25+,26+,29-,31+,34+,35-/m1/s1
Standard InChI Key: PMRKGDIFOSKLJZ-WEPCFRHYSA-N
Associated Targets(Human)
A549 (127892 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
topA DNA topoisomerase 1 (19 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 630.78 | Molecular Weight (Monoisotopic): 630.3404 | AlogP: 5.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 151.98 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.50 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: 2.22 |
References
| 1. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S.. (2019) Identification of topoisomerases as molecular targets of cytosporolide C and its analog., 27 (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014] |
Source
Source(1):