| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270866
Max Phase: Preclinical
Molecular Formula: C27H34N2O5S
Molecular Weight: 498.65
Associated Items:
Representations
Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)/C(C)=C\CCc2c(O)c(cc3ncsc23)NC(=O)C1
Standard InChI: InChI=1S/C27H34N2O5S/c1-17-10-9-12-20-26(33)21(15-22-27(20)35-16-28-22)29-24(31)14-19(34-3)11-7-5-4-6-8-13-23(30)18(2)25(17)32/h4-8,10-11,15-16,18-19,23,25,30,32-33H,9,12-14H2,1-3H3,(H,29,31)/b5-4+,8-6+,11-7+,17-10-/t18-,19-,23-,25-/m0/s1
Standard InChI Key: NRIGQCMHMFRRHX-RVMYYUPDSA-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: 498.65 | Molecular Weight (Monoisotopic): 498.2188 | AlogP: 4.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 111.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.11 | CX Basic pKa: 3.24 | CX LogP: 3.73 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: 1.29 |
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):