| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750357
Max Phase: Preclinical
Molecular Formula: C30H54O4
Molecular Weight: 478.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
Standard InChI Key: VKYVIIIEJKSVBR-XNWPAUOFSA-N
Associated Targets(Human)
Creatine kinase M 67 Activities
Molecule Features
| Natural Product: Yes | 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: 478.76 | Molecular Weight (Monoisotopic): 478.4022 | AlogP: 5.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: 2.82 |
References
| 1. Cheng Y,Li R,Lin Z,Chen F,Dai J,Zhu Z,Chen L,Zhao Y. (2020) Structure-activity relationship analysis of dammarane-type natural products as muscle-type creatine kinase activators., 30 (17.0): [PMID:32738969] [10.1016/j.bmcl.2020.127364] |
Source
Source(1):