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ID: ALA118009
Max Phase: Preclinical
Molecular Formula: C15H11N3S
Molecular Weight: 265.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
Standard InChI: InChI=1S/C15H11N3S/c1-10-6-7-12(19-10)8-11(9-16)15-17-13-4-2-3-5-14(13)18-15/h2-8H,1H3,(H,17,18)/b11-8+
Standard InChI Key: JTYKDXRADVCINF-DHZHZOJOSA-N
Associated Targets(Human)
SISO 82 Activities
LCLC-103H cell line 153 Activities
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KYSE-510 286 Activities
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5637 630 Activities
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KYSE-70 cell line 224 Activities
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RT-4 268 Activities
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RT-112 346 Activities
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KYSE-150 cell line 174 Activities
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KYSE-520 cell line 216 Activities
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YAPC 161 Activities
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DAN-G 242 Activities
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MCF7 126967 Activities
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TERT-RPE1 415 Activities
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Prelamin-A/C 36751 Activities
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Nuclear factor NF-kappa-B complex 2307 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Botulinum neurotoxin type A 1303 Activities
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Anthrax lethal factor 7585 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: 265.34 | Molecular Weight (Monoisotopic): 265.0674 | AlogP: 4.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 3.62 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -2.11 |
References
| 1. Saczewski F, Reszka P, Gdaniec M, Grünert R, Bednarski PJ.. (2004) Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles., 47 (13): [PMID:15189040] [10.1021/jm0311036] |
| 2. PubChem BioAssay data set, |
| 3. Li B, Cardinale SC, Butler MM, Pai R, Nuss JE, Peet NP, Bavari S, Bowlin TL.. (2011) Time-dependent botulinum neurotoxin serotype A metalloprotease inhibitors., 19 (24): [PMID:22082667] [10.1016/j.bmc.2011.10.062] |
Source
Source(2):