| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278661
Max Phase: Preclinical
Molecular Formula: C27H34N2O6S
Molecular Weight: 514.64
Associated Items:
Representations
Canonical SMILES: C/C1=C/CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C[C@@H](O)/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H]1O
Standard InChI: InChI=1S/C27H34N2O6S/c1-16-9-8-11-19-26(35)20(14-21-27(19)36-15-24(33)29-21)28-23(32)13-18(30)10-6-4-3-5-7-12-22(31)17(2)25(16)34/h3-7,9-10,14,17-18,22,25,30-31,34-35H,8,11-13,15H2,1-2H3,(H,28,32)(H,29,33)/b4-3+,7-5+,10-6+,16-9-/t17-,18-,22-,25-/m0/s1
Standard InChI Key: FMNZJFBJSWRPQY-NTMIHNNPSA-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: 514.64 | Molecular Weight (Monoisotopic): 514.2138 | AlogP: 3.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: 1.46 |
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):