| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267617
Max Phase: Preclinical
Molecular Formula: C25H35NO6
Molecular Weight: 445.56
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@@H](O)[C@H](C)[C@@H](O)CCc2cc(O)cc(c2)NC(=O)C[C@@H](O)/C=C/C=C/C=C/C[C@@H]1O
Standard InChI: InChI=1S/C25H35NO6/c1-16-22(29)9-7-5-3-4-6-8-20(27)15-24(31)26-19-12-18(13-21(28)14-19)10-11-23(30)17(2)25(16)32/h3-8,12-14,16-17,20,22-23,25,27-30,32H,9-11,15H2,1-2H3,(H,26,31)/b4-3+,7-5+,8-6+/t16-,17+,20-,22-,23-,25+/m0/s1
Standard InChI Key: QAFGQKNOOHWJAC-SSHANZPXSA-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 |
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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: 445.56 | Molecular Weight (Monoisotopic): 445.2464 | AlogP: 2.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 130.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: 2.08 |
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):