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ID: ALA1549473
Max Phase: Preclinical
Molecular Formula: C14H17NO2
Molecular Weight: 231.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2ccccc2C2CC(O)C(=O)N21
Standard InChI: InChI=1S/C14H17NO2/c1-14(2)8-9-5-3-4-6-10(9)11-7-12(16)13(17)15(11)14/h3-6,11-12,16H,7-8H2,1-2H3
Standard InChI Key: JARCDROXSKEJGZ-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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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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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 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 |
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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: 231.29 | Molecular Weight (Monoisotopic): 231.1259 | AlogP: 1.66 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: 0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):