| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288274
Max Phase: Preclinical
Molecular Formula: C26H31NO6S
Molecular Weight: 485.60
Associated Items:
Representations
Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@@H]2O[C@@](C)([C@H](O)[C@H]2C)[C@H]2CCC3=C(S2)C(=O)C=C(NC(=O)C1)C3=O
Standard InChI: InChI=1S/C26H31NO6S/c1-15-20-10-8-6-4-5-7-9-16(32-3)13-22(29)27-18-14-19(28)24-17(23(18)30)11-12-21(34-24)26(2,33-20)25(15)31/h4-9,14-16,20-21,25,31H,10-13H2,1-3H3,(H,27,29)/b5-4+,8-6+,9-7+/t15-,16-,20-,21+,25+,26+/m0/s1
Standard InChI Key: MEXGLPWHUWFTCY-ALXSQSBWSA-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: 485.60 | Molecular Weight (Monoisotopic): 485.1872 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: 1.93 |
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):