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ID: ALA3392562
Max Phase: Preclinical
Molecular Formula: C19H23ClN4O4S2
Molecular Weight: 471.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC)CCCC3)n1
Standard InChI: InChI=1S/C19H23ClN4O4S2/c1-3-9-30(27,28)19-22-10-12(20)15(23-19)17(26)24-18-14(16(25)21-4-2)11-7-5-6-8-13(11)29-18/h10H,3-9H2,1-2H3,(H,21,25)(H,24,26)
Standard InChI Key: FUSHWNYOAIFJMN-UHFFFAOYSA-N
Associated Targets(Human)
Mothers against decapentaplegic homolog 3 68039 Activities
Vitamin D receptor 26531 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 471.00 | Molecular Weight (Monoisotopic): 470.0849 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -2.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):