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ID: ALA3214119
Max Phase: Preclinical
Molecular Formula: C15H9Cl2N3O3S3
Molecular Weight: 446.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
Standard InChI: InChI=1S/C15H9Cl2N3O3S3/c1-2-5-20-10-4-3-8(26(18,22)23)6-11(10)24-15(20)19-14(21)9-7-12(16)25-13(9)17/h1,3-4,6-7H,5H2,(H2,18,22,23)/b19-15-
Standard InChI Key: CGXGAKBPJMRNNP-CYVLTUHYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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T-complex protein 1 subunit beta 5007 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 446.36 | Molecular Weight (Monoisotopic): 444.9183 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -2.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):