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ID: ALA1586131
Max Phase: Preclinical
Molecular Formula: C24H21N3O2S
Molecular Weight: 415.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)CCC3)cc1
Standard InChI: InChI=1S/C24H21N3O2S/c1-29-16-12-10-14(11-13-16)19-17-8-5-9-18(17)27-24-20(19)21(25)22(30-24)23(28)26-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,25H2,1H3,(H,26,28)
Standard InChI Key: AESHERSNTXUCJH-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 415.52 | Molecular Weight (Monoisotopic): 415.1354 | AlogP: 5.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.16 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):