| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856713
Max Phase: Preclinical
Molecular Formula: C19H28O2
Molecular Weight: 288.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
Standard InChI: InChI=1S/C19H28O2/c1-5-7-16-12-18(20)17(19(21)13-16)11-10-15(4)9-6-8-14(2)3/h8,10,12-13,20-21H,5-7,9,11H2,1-4H3/b15-10+
Standard InChI Key: YJYIDZLGVYOPGU-XNTDXEJSSA-N
Associated Targets(Human)
L-lactate dehydrogenase B chain 463 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 288.43 | Molecular Weight (Monoisotopic): 288.2089 | AlogP: 5.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 6.16 | CX LogD: 6.15 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 1.89 |
References
| 1. Martin LJ, Cairns EA, Heblinski M, Fletcher C, Krycer JR, Arnold JC, McGregor IS, Bowen MT, Anderson LL.. (2021) Cannabichromene and Δ9-Tetrahydrocannabinolic Acid Identified as Lactate Dehydrogenase-A Inhibitors by in Silico and in Vitro Screening., 84 (5.0): [PMID:33887133] [10.1021/acs.jnatprod.0c01281] |
Source
Source(1):