| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267914
Max Phase: Preclinical
Molecular Formula: C34H42O11
Molecular Weight: 626.70
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C(=O)OCCOCCOC(=O)/C3=C/CC[C@@]4(C)O[C@@H]4[C@H]4OC(=O)C(=C)[C@@H]4CC3)CC[C@@H]12
Standard InChI: InChI=1S/C34H42O11/c1-19-23-11-9-21(7-5-13-33(3)27(44-33)25(23)42-29(19)35)31(37)40-17-15-39-16-18-41-32(38)22-8-6-14-34(4)28(45-34)26-24(12-10-22)20(2)30(36)43-26/h7-8,23-28H,1-2,5-6,9-18H2,3-4H3/b21-7+,22-8+/t23-,24-,25-,26-,27+,28+,33+,34+/m0/s1
Standard InChI Key: GWPIZLOXKPAPCU-BIJYBYESSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 Activities
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: 626.70 | Molecular Weight (Monoisotopic): 626.2727 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 139.49 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: 1.36 |
References
| 1. Rathod B, Chak S, Patel S, Shard A.. (2021) Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents., 12 (7.0): [PMID:34355179] [10.1039/D1MD00045D] |
Source
Source(1):