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ID: ALA4434895
Max Phase: Preclinical
Molecular Formula: C26H30N2O4S
Molecular Weight: 466.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
Standard InChI: InChI=1S/C26H30N2O4S/c1-21(2)17-27-33(30,31)25-15-13-24(14-16-25)32-20-26(29)28(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h3-16,21,27H,17-20H2,1-2H3
Standard InChI Key: CJJPIMDYJRXNIG-UHFFFAOYSA-N
Associated Targets(Human)
PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)
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PDK3 Tchem Pyruvate dehydrogenase kinase isoform 3 (60 Activities)
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PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)
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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
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A549 (127892 Activities)
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NCI-H1650 (1118 Activities)
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NCI-H1975 (4994 Activities)
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MCF7 (126967 Activities)
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A-375 (9258 Activities)
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HepG2 (196354 Activities)
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HCT-116 (91556 Activities)
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BEAS-2B (690 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
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Properties
| Molecular Weight: 466.60 | Molecular Weight (Monoisotopic): 466.1926 | AlogP: 4.23 | #Rotatable Bonds: 11 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.32 |
References
| 1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL.. (2019) High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity., 164 [PMID:30597326] [10.1016/j.ejmech.2018.12.051] |
| 2. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL.. (2019) High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity., 164 [PMID:30597326] [10.1016/j.ejmech.2018.12.051] |
Source
Source(1):