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ID: ALA3190648
Max Phase: Preclinical
Molecular Formula: C22H23N3O3
Molecular Weight: 377.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12
Standard InChI: InChI=1S/C22H23N3O3/c1-16-7-3-4-8-17(16)22(26)28-23-15-19-18-9-5-6-10-20(18)24(2)21(19)25-11-13-27-14-12-25/h3-10,15H,11-14H2,1-2H3/b23-15+
Standard InChI Key: RLVILEVPFWWDKZ-HZHRSRAPSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 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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High-affinity choline transporter 1462 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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Glycoprotein hormones alpha chain 29278 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Aberrant vpr protein 14595 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: 377.44 | Molecular Weight (Monoisotopic): 377.1739 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.08 | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):