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ID: ALA1499029
Max Phase: Preclinical
Molecular Formula: C21H18N4OS
Molecular Weight: 374.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(SCC(=O)Nc2ccccc2)n2ncc(-c3ccccc3)c2n1
Standard InChI: InChI=1S/C21H18N4OS/c1-15-12-20(27-14-19(26)24-17-10-6-3-7-11-17)25-21(23-15)18(13-22-25)16-8-4-2-5-9-16/h2-13H,14H2,1H3,(H,24,26)
Standard InChI Key: XKWPJARMSWSIPD-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 374.47 | Molecular Weight (Monoisotopic): 374.1201 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 0.92 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):