| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5085080
Max Phase: Preclinical
Molecular Formula: C20H20N4O
Molecular Weight: 332.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)o1
Standard InChI: InChI=1S/C20H20N4O/c1-3-5-17-23-24-20(25-17)15-10-16-14-7-4-6-13(12-8-9-12)18(14)22-19(16)21-11(15)2/h4,6-7,10,12H,3,5,8-9H2,1-2H3,(H,21,22)
Standard InChI Key: NZKPNEZKGRFGOJ-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate dehydrogenase kinase isoform 2 894 Activities
Pyruvate dehydrogenase kinase isoform 4 177 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.41 | Molecular Weight (Monoisotopic): 332.1637 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 1.57 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.85 |
References
| 1. Bessho Y, Akaki T, Hara Y, Yamakawa M, Obika S, Mori G, Ubukata M, Yasue K, Nakane Y, Terasako Y, Orita T, Doi S, Iwanaga T, Fujishima A, Adachi T, Ueno H, Motomura T.. (2021) Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors., 52 [PMID:34808405] [10.1016/j.bmc.2021.116514] |
Source
Source(1):