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ID: ALA1608653
Max Phase: Preclinical
Molecular Formula: C23H25N3O3S
Molecular Weight: 423.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc2cccc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
Standard InChI: InChI=1S/C23H25N3O3S/c1-3-17-14-18-7-4-6-16(2)21(18)24-22(17)30-15-20(27)25-9-11-26(12-10-25)23(28)19-8-5-13-29-19/h4-8,13-14H,3,9-12,15H2,1-2H3
Standard InChI Key: GSYJNCHTJBPSSQ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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H9c2 3506 Activities
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Aberrant vpr protein 14595 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: 423.54 | Molecular Weight (Monoisotopic): 423.1617 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):