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ID: ALA1366289
Max Phase: Preclinical
Molecular Formula: C22H17N3O4S
Molecular Weight: 419.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
Standard InChI: InChI=1S/C22H17N3O4S/c1-24-16-8-4-2-6-13(16)14-10-18(30-21(14)24)22(28)29-12-20(27)25-11-19(26)23-15-7-3-5-9-17(15)25/h2-10H,11-12H2,1H3,(H,23,26)
Standard InChI Key: NCICBKOUGMFPRX-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Thrombin 1630 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Protein skinhead-1 1832 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: 419.46 | Molecular Weight (Monoisotopic): 419.0940 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.31 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):