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ID: ALA1709846
Max Phase: Preclinical
Molecular Formula: C8H5ClN2OS3
Molecular Weight: 276.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CSC(=S)N1N=Cc1ccc(Cl)s1
Standard InChI: InChI=1S/C8H5ClN2OS3/c9-6-2-1-5(15-6)3-10-11-7(12)4-14-8(11)13/h1-3H,4H2
Standard InChI Key: QUKKUCBDZCSTAS-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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PSMD14 Tchem 26S proteasome non-ATPase regulatory subunit 14 (475 Activities)
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MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
F2 Thrombin (1630 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: 276.80 | Molecular Weight (Monoisotopic): 275.9253 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: -2.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):