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ID: ALA3192138
Max Phase: Preclinical
Molecular Formula: C21H18N4O3S
Molecular Weight: 406.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccccc1
Standard InChI: InChI=1S/C21H18N4O3S/c1-13(22-14-8-4-3-5-9-14)19-16(12-18(26)28-2)24-25(20(19)27)21-23-15-10-6-7-11-17(15)29-21/h3-11,27H,12H2,1-2H3/b22-13+
Standard InChI Key: LJQKRJPOIQOOQR-LPYMAVHISA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr 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: 406.47 | Molecular Weight (Monoisotopic): 406.1100 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.60 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 1.14 | CX LogP: 4.56 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):