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ID: ALA1313532
Max Phase: Preclinical
Molecular Formula: C18H23N3O2S
Molecular Weight: 345.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)cc(SCC(=O)N2CCN(C)CC2)c2ccccc21
Standard InChI: InChI=1S/C18H23N3O2S/c1-3-21-15-7-5-4-6-14(15)16(12-17(21)22)24-13-18(23)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11,13H2,1-2H3
Standard InChI Key: SJDLZZWDHJYHSG-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Survival motor neuron protein 34246 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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: 345.47 | Molecular Weight (Monoisotopic): 345.1511 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.59 | CX LogP: 0.62 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):