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ID: ALA1393934
Max Phase: Preclinical
Molecular Formula: C23H21N3O2S
Molecular Weight: 403.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C
Standard InChI: InChI=1S/C23H21N3O2S/c1-15-16(2)29-23(26-22(27)18-11-8-14-28-18)20(15)21(17-9-4-3-5-10-17)25-19-12-6-7-13-24-19/h3-14,21H,1-2H3,(H,24,25)(H,26,27)
Standard InChI Key: GFNFWIFDCQRLCA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Cellular tumor antigen p53 48468 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein 34 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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: 403.51 | Molecular Weight (Monoisotopic): 403.1354 | AlogP: 5.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 6.52 | CX LogP: 5.59 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):