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PNU-99194A
ID: ALA16410
Max Phase: Preclinical
Molecular Formula: C17H27NO2
Molecular Weight: 277.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PNU-99194A
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
Standard InChI: InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3
Standard InChI Key: UOLJKAPABHXFRE-UHFFFAOYSA-N
Associated Targets(Human)
FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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ARSA Tbio Cerebroside-sulfatase (655 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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Associated Targets(non-human)
Drd2 Dopamine D2 receptor (7893 Activities)
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Drd3 Dopamine D3 receptor (1050 Activities)
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Drd3 Dopamine receptor D2 and D3 (225 Activities)
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Rattus norvegicus (775804 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 277.41 | Molecular Weight (Monoisotopic): 277.2042 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.38 | CX LogP: 3.75 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.34 |
References
| 1. Jagoe CT, Kreifels SE, Li J. (1997) Covalent binding of catechols to src family SH2 domains, 7 (2): [10.1016/S0960-894X(96)00589-6] |
| 2. Haadsma-Svensson SR, Cleek KA, Dinh DM, Duncan JN, Haber CL, Huff RM, Lajiness ME, Nichols NF, Smith MW, Svensson KA, Zaya MJ, Carlsson A, Lin CH.. (2001) Dopamine D(3) receptor antagonists. 1. Synthesis and structure-activity relationships of 5,6-dimethoxy-N-alkyl- and N-alkylaryl-substituted 2-aminoindans., 44 (26): [PMID:11741489] [10.1021/jm010145w] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 8. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source
Source(3):