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ID: ALA591006
Max Phase: Preclinical
Molecular Formula: C14H15NO2S3
Molecular Weight: 325.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
Standard InChI: InChI=1S/C14H15NO2S3/c1-9-4-6-19-11(9)7-12-13(16)15(14(18)20-12)8-10-3-2-5-17-10/h4,6-7,10H,2-3,5,8H2,1H3/b12-7-
Standard InChI Key: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
LL-diaminopimelate aminotransferase, chloroplastic 120 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
| 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: 325.48 | Molecular Weight (Monoisotopic): 325.0265 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.96 |
References
| 1. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
| 2. PubChem BioAssay data set, |
Source
Source(2):