| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855208
Max Phase: Preclinical
Molecular Formula: C17H24O2
Molecular Weight: 260.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)cc1O
Standard InChI: InChI=1S/C17H24O2/c1-12(2)6-5-7-13(3)8-9-15-16(18)10-14(4)11-17(15)19/h6,8,10-11,18-19H,5,7,9H2,1-4H3/b13-8+
Standard InChI Key: MISXGGZQFZIVMF-MDWZMJQESA-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: 260.38 | Molecular Weight (Monoisotopic): 260.1776 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.26 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: 1.96 |
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):