| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111720
Max Phase: Preclinical
Molecular Formula: C27H45N3O9
Molecular Weight: 555.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](C)C(=O)N1C
Standard InChI: InChI=1S/C27H45N3O9/c1-12-14(3)20-26(35)38-17(6)22(31)28(9)16(5)25(34)37-18(7)23(32)29(10)21(15(4)13-2)27(36)39-19(8)24(33)30(20)11/h14-21H,12-13H2,1-11H3/t14-,15-,16-,17+,18-,19+,20-,21-/m0/s1
Standard InChI Key: UFEYLNCFHINWFJ-UPYGWULESA-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: 555.67 | Molecular Weight (Monoisotopic): 555.3156 | AlogP: 1.39 | #Rotatable Bonds: 4 |
| 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: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: 0.80 |
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):