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ID: ALA1603300
Max Phase: Preclinical
Molecular Formula: C15H18N2O3
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)NCC(C)C)no2)cc1
Standard InChI: InChI=1S/C15H18N2O3/c1-10(2)9-16-15(18)13-8-14(20-17-13)11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,16,18)
Standard InChI Key: SBNKOYMOIIQUCV-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HEK293 82097 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Trace amine-associated receptor 1 1397 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 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
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Mechanisms of Action
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Properties
| Molecular Weight: 274.32 | Molecular Weight (Monoisotopic): 274.1317 | AlogP: 2.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):