| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875095
Max Phase: Preclinical
Molecular Formula: C20H26O4
Molecular Weight: 330.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cc2c(c(O)c1C(=O)O)C=CC(C)(CCC=C(C)C)O2
Standard InChI: InChI=1S/C20H26O4/c1-5-7-14-12-16-15(18(21)17(14)19(22)23)9-11-20(4,24-16)10-6-8-13(2)3/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23)
Standard InChI Key: OIVPAQDCMDYIIL-UHFFFAOYSA-N
Associated Targets(Human)
L-lactate dehydrogenase B chain 463 Activities
Molecule Features
| Natural Product: Yes | 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: 330.42 | Molecular Weight (Monoisotopic): 330.1831 | AlogP: 4.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.87 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 2.91 |
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):