| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA364852
Max Phase: Preclinical
Molecular Formula: C45H67N5O11S
Molecular Weight: 886.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)NC2CC(C)C3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O
Standard InChI: InChI=1S/C45H67N5O11S/c1-24(2)18-32-44(57)60-29(9)38(52)47(10)34(20-26(5)6)45(58)61-36(22-30-16-14-13-15-17-30)41(55)49(12)33(19-25(3)4)43(56)59-28(8)37(51)46-31-21-27(7)42-50(39(31)53)35(23-62-42)40(54)48(32)11/h13-17,24-29,31-36,42H,18-23H2,1-12H3,(H,46,51)/t27?,28-,29-,31?,32+,33+,34+,35+,36-,42?/m1/s1
Standard InChI Key: CGTSIOOWWWIZQG-IFDREUMBSA-N
Associated Targets(non-human)
Bos taurus 956 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: 886.12 | Molecular Weight (Monoisotopic): 885.4558 | AlogP: 3.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 189.24 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 1 | Heavy Atoms: 62 | QED Weighted: 0.30 | Np Likeness Score: 0.67 |
References
| 1. Dyker H, Harder A, Scherkenbeck J.. (2004) Chimeric cyclodepsipeptides as mimetics for the anthelmintic PF1022A., 14 (24): [PMID:15546743] [10.1016/j.bmcl.2004.07.097] |
Source
Source(1):