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ID: ALA1572874
Max Phase: Preclinical
Molecular Formula: C22H19N3O5S
Molecular Weight: 437.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1OC
Standard InChI: InChI=1S/C22H19N3O5S/c1-29-17-8-5-14(11-18(17)30-2)16-12-31-22(23-16)24-21(28)13-3-6-15(7-4-13)25-19(26)9-10-20(25)27/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,28)
Standard InChI Key: SESVZRBQAJWIIK-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 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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FTL Ferritin light chain (43324 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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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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clpP 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
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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: 437.48 | Molecular Weight (Monoisotopic): 437.1045 | AlogP: 3.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):