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ID: ALA1433074
Max Phase: Preclinical
Molecular Formula: C24H23N3O2S
Molecular Weight: 417.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C24H23N3O2S/c1-3-4-14-29-19-12-10-17(11-13-19)22-20(15-25)24(30)26-16(2)21(22)23(28)27-18-8-6-5-7-9-18/h5-13H,3-4,14H2,1-2H3,(H,26,30)(H,27,28)
Standard InChI Key: NRIWBQWXWMBSOW-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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HEK293 (82097 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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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Luciferin 4-monooxygenase (66902 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: 417.53 | Molecular Weight (Monoisotopic): 417.1511 | AlogP: 5.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.38 | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):