| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA418846
Max Phase: Preclinical
Molecular Formula: C33H57N3O9
Molecular Weight: 639.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H]1OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](C)OC(=O)[C@H](C(C)CC)N(C)C1=O
Standard InChI: InChI=1S/C33H57N3O9/c1-13-17-18-24-30(39)36(12)26(20(6)15-3)32(41)44-22(8)28(37)34(10)25(19(5)14-2)31(40)43-23(9)29(38)35(11)27(21(7)16-4)33(42)45-24/h19-27H,13-18H2,1-12H3/t19?,20?,21?,22-,23-,24-,25+,26+,27+/m1/s1
Standard InChI Key: UKAHRQGFRXYVFH-QPNFFUQLSA-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: 639.83 | Molecular Weight (Monoisotopic): 639.4095 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| 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: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: 0.75 |
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):