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ID: ALA1483333
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O3S2
Molecular Weight: 419.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1
Standard InChI: InChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23)
Standard InChI Key: HDIWPUGGDFSBEL-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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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Cruzipain (33337 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ska Streptokinase A (5805 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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CCT2 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: 419.92 | Molecular Weight (Monoisotopic): 419.0165 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.63 | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):