| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193262
Max Phase: Preclinical
Molecular Formula: C27H24O18
Molecular Weight: 636.47
Associated Items:
Representations
Canonical SMILES: O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2
Standard InChI Key: RNKMOGIPOMVCHO-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 Activities
Molecule Features
| Natural Product: Yes | 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: 636.47 | Molecular Weight (Monoisotopic): 636.0963 | AlogP: -0.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 310.66 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.67 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: 1.08 |
References
| 1. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R.. (2022) A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2., 65 (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981] |
Source
Source(1):