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ID: ALA1550583
Max Phase: Preclinical
Molecular Formula: C18H27NO7
Molecular Weight: 279.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(OCCOCCN2CCCC2)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C16H25NO3.C2H2O4/c1-2-19-15-5-7-16(8-6-15)20-14-13-18-12-11-17-9-3-4-10-17;3-1(4)2(5)6/h5-8H,2-4,9-14H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: WRSWVKTWCKNQBF-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 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: 279.38 | Molecular Weight (Monoisotopic): 279.1834 | AlogP: 2.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 30.93 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 2.39 | CX LogD: 0.69 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):