| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268524
Max Phase: Preclinical
Molecular Formula: C26H33NO6
Molecular Weight: 455.55
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CC(=O)N2c3cc(O)cc4c3O[C@H](/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)/C(C)=C\CC4)[C@H]12
Standard InChI: InChI=1S/C26H33NO6/c1-15-8-7-9-17-12-18(28)13-19-26(17)33-21(24-22(32-3)14-23(30)27(19)24)11-6-4-5-10-20(29)16(2)25(15)31/h4-6,8,11-13,16,20-22,24-25,28-29,31H,7,9-10,14H2,1-3H3/b5-4+,11-6+,15-8-/t16-,20-,21+,22+,24+,25-/m0/s1
Standard InChI Key: KNOAOJGPMOLMAI-XMGFXHCUSA-N
Associated Targets(Human)
NCI-H1299 3248 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 455.55 | Molecular Weight (Monoisotopic): 455.2308 | AlogP: 3.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.54 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: 1.91 |
References
| 1. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P.. (2022) Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins., 244 [PMID:36240545] [10.1016/j.ejmech.2022.114815] |
Source
Source(1):