| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA366329
Max Phase: Preclinical
Molecular Formula: C46H69N5O11
Molecular Weight: 868.08
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)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)N1C
Standard InChI: InChI=1S/C46H69N5O11/c1-27(2)23-35-42(55)50-21-15-19-33(50)41(54)51-22-16-20-34(51)44(57)60-31(8)40(53)48(10)37(25-29(5)6)46(59)62-38(26-32-17-13-12-14-18-32)43(56)49(11)36(24-28(3)4)45(58)61-30(7)39(52)47(35)9/h12-14,17-18,27-31,33-38H,15-16,19-26H2,1-11H3/t30-,31-,33-,34+,35+,36+,37+,38-/m1/s1
Standard InChI Key: NHVNPEXNPPRLLQ-OAFWVJMJSA-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: 868.08 | Molecular Weight (Monoisotopic): 867.4994 | AlogP: 3.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 180.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 1 | Heavy Atoms: 62 | QED Weighted: 0.28 | Np Likeness Score: 0.65 |
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):