| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746442
Max Phase: Preclinical
Molecular Formula: C27H46O5
Molecular Weight: 450.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C27H46O5/c1-23(2)18-8-13-25(4)19(24(18,3)11-9-20(23)29)15-17(28)22-16(7-12-26(22,25)5)27(6,32)14-10-21(30)31/h16-20,22,28-29,32H,7-15H2,1-6H3,(H,30,31)/t16-,17+,18-,19+,20-,22-,24-,25+,26+,27-/m0/s1
Standard InChI Key: HQBDWDNNJPGNOZ-HMFJFYRTSA-N
Associated Targets(Human)
Creatine kinase M 67 Activities
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: 450.66 | Molecular Weight (Monoisotopic): 450.3345 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.99 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.57 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 0.69 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.50 | 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):