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ID: ALA1731862
Max Phase: Preclinical
Molecular Formula: C28H29NO3S
Molecular Weight: 459.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC3)cc2)c1
Standard InChI: InChI=1S/C28H29NO3S/c1-30-23-7-5-6-21(18-23)28-27(25-19-24(31-2)12-13-26(25)33-28)20-8-10-22(11-9-20)32-17-16-29-14-3-4-15-29/h5-13,18-19H,3-4,14-17H2,1-2H3
Standard InChI Key: PCPKYJIEWIMBSR-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Multidrug resistance protein CDR2 47 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 459.61 | Molecular Weight (Monoisotopic): 459.1868 | AlogP: 6.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 30.93 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 6.09 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):