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ID: ALA1510387
Max Phase: Preclinical
Molecular Formula: C24H28ClN3O2S
Molecular Weight: 458.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1
Standard InChI: InChI=1S/C24H28ClN3O2S/c1-3-28(16-18-8-5-4-6-9-18)13-7-12-26-23(29)17-31-22-15-24(30)27(2)21-14-19(25)10-11-20(21)22/h4-6,8-11,14-15H,3,7,12-13,16-17H2,1-2H3,(H,26,29)
Standard InChI Key: IURABMQPIFFSFK-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 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: 458.03 | Molecular Weight (Monoisotopic): 457.1591 | AlogP: 4.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 54.34 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.24 | CX LogP: 2.96 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):