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ID: ALA4591977
Max Phase: Preclinical
Molecular Formula: C21H19BrN2O4S
Molecular Weight: 475.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C21H19BrN2O4S/c1-23(2)20(27)13-3-5-15(6-4-13)24(11-17-9-14(22)12-29-17)21(28)18-8-7-16(25)10-19(18)26/h3-10,12,25-26H,11H2,1-2H3
Standard InChI Key: VHKGMHJQUFVXHX-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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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
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NCI-H1299 (3248 Activities)
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DU-145 (51482 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 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: 475.36 | Molecular Weight (Monoisotopic): 474.0249 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.36 |
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):