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ID: ALA4452536
Max Phase: Preclinical
Molecular Formula: C20H18BrN3O4S
Molecular Weight: 476.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(N(Cc2cnc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C20H18BrN3O4S/c1-23(2)18(27)12-3-5-13(6-4-12)24(11-15-10-22-20(21)29-15)19(28)16-8-7-14(25)9-17(16)26/h3-10,25-26H,11H2,1-2H3
Standard InChI Key: VJSMYBWGSKJUEL-UHFFFAOYSA-N
Associated Targets(Human)
PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)
PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)
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PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
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PDK3 Tchem Pyruvate dehydrogenase kinase isoform 3 (60 Activities)
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NCI-H1299 (3248 Activities)
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DU-145 (51482 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 476.35 | Molecular Weight (Monoisotopic): 475.0201 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 0.46 | CX LogP: 3.20 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.23 |
References
| 1. Cho H, Shin I, Cho K, Yoon H, Yoon H, Yoo EK, Kim MJ, Park S, Lee IK, Kim ND, Sim T.. (2019) Identification of Novel Resorcinol Amide Derivatives as Potent and Specific Pyruvate Dehydrogenase Kinase (PDHK) Inhibitors., 62 (18): [PMID:31469962] [10.1021/acs.jmedchem.9b00565] |
Source
Source(1):