| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194640
Max Phase: Preclinical
Molecular Formula: C29H42N2O7
Molecular Weight: 530.66
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CCC#N)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
Standard InChI: InChI=1S/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,29+/m0/s1
Standard InChI Key: XRWUNAKGNOBGOT-VYEOAQHRSA-N
Associated Targets(Human)
MES-SA/Dx5 643 Activities
MES-SA 905 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HEK-293T 167025 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: 530.66 | Molecular Weight (Monoisotopic): 530.2992 | AlogP: 3.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 130.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: 2.32 |
References
| 1. Ghosh AK, Mishevich JL, Jurica MS.. (2021) Spliceostatins and Derivatives: Chemical Syntheses and Biological Properties of Potent Splicing Inhibitors., 84 (5.0): [PMID:33974423] [10.1021/acs.jnatprod.1c00100] |
Source
Source(1):