| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA109913
Max Phase: Preclinical
Molecular Formula: C29H49N3O9
Molecular Weight: 583.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C(C)CC)C(=O)OCC(=O)N1C
Standard InChI: InChI=1S/C29H49N3O9/c1-12-16(4)22-27(36)39-15-21(33)30(9)23(17(5)13-2)28(37)40-20(8)26(35)32(11)24(18(6)14-3)29(38)41-19(7)25(34)31(22)10/h16-20,22-24H,12-15H2,1-11H3/t16?,17?,18?,19-,20-,22+,23+,24+/m1/s1
Standard InChI Key: WZBLZZNLHLVDAC-WBVCSORSSA-N
Associated Targets(non-human)
Ovis aries 854 Activities
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: 583.72 | Molecular Weight (Monoisotopic): 583.3469 | AlogP: 2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.34 | Np Likeness Score: 0.58 |
References
| 1. Jeschke P, Benet-Buchholz J, Harder A, Etzel W, Schindler M, Thielking G.. (2003) Synthesis and anthelmintic activity of cyclohexadepsipeptides with (S,S,S,R,S,R)-configuration., 13 (19): [PMID:12951110] [10.1016/s0960-894x(03)00688-7] |
Source
Source(1):