| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA110040
Max Phase: Preclinical
Molecular Formula: C36H63N3O9
Molecular Weight: 681.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C
Standard InChI: InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22?,23?,24?,25-,26-,27-,28+,29+,30+/m0/s1
Standard InChI Key: TWHBYJSVDCWICV-SKCWVCFKSA-N
Associated Targets(non-human)
Ovis aries 854 Activities
Molecule Features
| Natural Product: Yes | 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: 681.91 | Molecular Weight (Monoisotopic): 681.4564 | AlogP: 4.32 | #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: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 0 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: 0.62 |
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):