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ID: ALA1404283
Max Phase: Preclinical
Molecular Formula: C19H16N2O2S
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
Standard InChI: InChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
Standard InChI Key: QPMFXKLDLDBXFX-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Glycoprotein hormones alpha chain 29278 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Transitional endoplasmic reticulum ATPase 895 Activities
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Vesicle-fusing ATPase 5 Activities
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Spermatogenesis-associated protein 5 3 Activities
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Vacuolar protein sorting-associated protein 4B 6 Activities
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RuvB-like 1 59 Activities
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Heat shock protein HSP90 3606 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 336.42 | Molecular Weight (Monoisotopic): 336.0932 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.08 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 3.21 | CX LogP: 4.46 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
| 2. Cervi G, Magnaghi P, Asa D, Avanzi N, Badari A, Borghi D, Caruso M, Cirla A, Cozzi L, Felder E, Galvani A, Gasparri F, Lomolino A, Magnuson S, Malgesini B, Motto I, Pasi M, Rizzi S, Salom B, Sorrentino G, Troiani S, Valsasina B, O'Brien T, Isacchi A, Donati D, D'Alessio R.. (2014) Discovery of 2-(cyclohexylmethylamino)pyrimidines as a new class of reversible valosine containing protein inhibitors., 57 (24): [PMID:25474526] [10.1021/jm501313x] |
Source
Source(2):