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ID: ALA1904812
Max Phase: Preclinical
Molecular Formula: C19H20N4OS
Molecular Weight: 352.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)Nc1nc(C(N)Cc2ccccc2)cs1
Standard InChI: InChI=1S/C19H20N4OS/c1-13-7-5-6-10-16(13)21-18(24)23-19-22-17(12-25-19)15(20)11-14-8-3-2-4-9-14/h2-10,12,15H,11,20H2,1H3,(H2,21,22,23,24)
Standard InChI Key: QZPHWROOYJMUFW-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 352.46 | Molecular Weight (Monoisotopic): 352.1358 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: 8.03 | CX LogP: 3.54 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):