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ID: ALA1437943
Max Phase: Preclinical
Molecular Formula: C19H15N5OS3
Molecular Weight: 425.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C#N)c1C
Standard InChI: InChI=1S/C19H15N5OS3/c1-11-12(2)28-17(14(11)8-20)21-16(25)10-27-19-23-22-18-24(19)15(9-26-18)13-6-4-3-5-7-13/h3-7,9H,10H2,1-2H3,(H,21,25)
Standard InChI Key: QZBSJZWPFXECCH-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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 eta 21678 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 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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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: 425.56 | Molecular Weight (Monoisotopic): 425.0439 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -2.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):