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ID: ALA4084809
Max Phase: Preclinical
Molecular Formula: C21H24N2O4S
Molecular Weight: 400.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CC(=O)C1C(CS(=O)(=O)N/N=C/c1c(O)ccc3ccccc13)C2
Standard InChI: InChI=1S/C21H24N2O4S/c1-21(2)15-9-14(20(21)19(25)10-15)12-28(26,27)23-22-11-17-16-6-4-3-5-13(16)7-8-18(17)24/h3-8,11,14-15,20,23-24H,9-10,12H2,1-2H3/b22-11+
Standard InChI Key: MLVQZRGMKSBGAB-SSDVNMTOSA-N
Associated Targets(Human)
Ribonucleoside-diphosphate reductase M1 chain 163 Activities
HCT-116 91556 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: 400.50 | Molecular Weight (Monoisotopic): 400.1457 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 0.22 | CX LogP: 2.89 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 0.43 |
References
| 1. Huff SE, Mohammed FA, Yang M, Agrawal P, Pink J, Harris ME, Dealwis CG, Viswanathan R.. (2018) Structure-Guided Synthesis and Mechanistic Studies Reveal Sweetspots on Naphthyl Salicyl Hydrazone Scaffold as Non-Nucleosidic Competitive, Reversible Inhibitors of Human Ribonucleotide Reductase., 61 (3): [PMID:29253340] [10.1021/acs.jmedchem.7b00530] |
Source
Source(1):