ID: ALA1784528
Max Phase: Preclinical
Molecular Formula: C30H44N4O6
Molecular Weight: 556.70
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Turnagainolide B
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC1=O
Standard InChI: InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22+,24-,25-,26-/m0/s1
Standard InChI Key: SMWGFJCKWZCJNQ-QWGWBJRGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 556.70 | Molecular Weight (Monoisotopic): 556.3261 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.65 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: 1.66 |
| 1. Li D, Carr G, Zhang Y, Williams DE, Amlani A, Bottriell H, Mui AL, Andersen RJ.. (2011) Turnagainolides A and B, cyclic depsipeptides produced in culture by a Bacillus sp.: isolation, structure elucidation, and synthesis., 74 (5): [PMID:21539394] [10.1021/np200033y] |
Source(1):
