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ID: ALA1354198
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1cnccn1)c1ccc2c(c1)CCCC2
Standard InChI: InChI=1S/C17H16N2O3/c20-16(11-22-17(21)15-10-18-7-8-19-15)14-6-5-12-3-1-2-4-13(12)9-14/h5-10H,1-4,11H2
Standard InChI Key: AWLOVTYSJPJICC-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLA Tclin Alpha-galactosidase A (5444 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)
Luciferin 4-monooxygenase (66902 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 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
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Properties
| Molecular Weight: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 2.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):