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ID: ALA1736559
Max Phase: Preclinical
Molecular Formula: C20H29NO2
Molecular Weight: 315.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
Standard InChI: InChI=1S/C20H29NO2/c1-3-21-17-11-15-12(10-18(17)22)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)23/h10-11,13-14,16,19,21-23H,3-9H2,1-2H3
Standard InChI Key: PVHIGKNDYZNZIH-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 315.46 | Molecular Weight (Monoisotopic): 315.2198 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 5.82 | CX LogP: 3.58 | CX LogD: 3.56 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):