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ID: ALA1407656
Max Phase: Preclinical
Molecular Formula: C14H11N3O3S
Molecular Weight: 301.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1
Standard InChI: InChI=1S/C14H11N3O3S/c1-19-10-5-2-4-9(8-10)12(18)15-14-17-16-13(20-14)11-6-3-7-21-11/h2-8H,1H3,(H,15,17,18)
Standard InChI Key: IGDDCFDXRSZXCN-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 301.33 | Molecular Weight (Monoisotopic): 301.0521 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):