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ID: ALA1572038
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O3S
Molecular Weight: 378.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2
Standard InChI: InChI=1S/C18H19ClN2O3S/c19-10-6-7-12(18(23)24)13(8-10)16(22)21-17-14(9-20)11-4-2-1-3-5-15(11)25-17/h6,12-13H,1-5,7-8H2,(H,21,22)(H,23,24)
Standard InChI Key: CEHZPXULSNRIGE-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Cathepsin L 3852 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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M17 leucyl aminopeptidase 931 Activities
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Short transient receptor potential channel 4 1615 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: 378.88 | Molecular Weight (Monoisotopic): 378.0805 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.19 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):