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ID: ALA1510394
Max Phase: Preclinical
Molecular Formula: C20H23N3O4S
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1
Standard InChI: InChI=1S/C20H23N3O4S/c1-12-9-13(2)22-19-18(12)20(25)23(28-19)11-17(24)21-8-7-14-10-15(26-3)5-6-16(14)27-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,24)
Standard InChI Key: RYJAPIBOQYMFQJ-UHFFFAOYSA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 231 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
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Luciferase 1637 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Anthrax lethal factor 7585 Activities
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6-phospho-1-fructokinase 7870 Activities
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Large T antigen 1457 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: 401.49 | Molecular Weight (Monoisotopic): 401.1409 | AlogP: 2.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.24 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
| 2. (2015) Dimethylarginine dimethylaminohydrolase inhibitors and methods of use thereof, |
| 3. (2014) Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, |
Source
Source(3):