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ID: ALA1566014
Max Phase: Preclinical
Molecular Formula: C24H27NO6S
Molecular Weight: 457.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(C)sc(NC(=O)C3C4CCC(O4)C3C(=O)O)c2C(=O)OC(C)C)cc1
Standard InChI: InChI=1S/C24H27NO6S/c1-11(2)30-24(29)20-17(14-7-5-12(3)6-8-14)13(4)32-22(20)25-21(26)18-15-9-10-16(31-15)19(18)23(27)28/h5-8,11,15-16,18-19H,9-10H2,1-4H3,(H,25,26)(H,27,28)
Standard InChI Key: IMDMMHSHFQTNPS-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Cruzipain 33337 Activities
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M17 leucyl aminopeptidase 931 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 457.55 | Molecular Weight (Monoisotopic): 457.1559 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):