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ID: ALA362333
Max Phase: Preclinical
Molecular Formula: C22H20N4O4S2
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5cccs5)NC4=O)ccc32)cc1
Standard InChI: InChI=1S/C22H20N4O4S2/c23-16-5-3-14(4-6-16)21(27)25-10-9-15-12-17(7-8-19(15)25)32(29,30)26-13-18(24-22(26)28)20-2-1-11-31-20/h1-8,11-12,18H,9-10,13,23H2,(H,24,28)
Standard InChI Key: YXNNLTNWJBFEOJ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
A549 127892 Activities
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NCI-H460 60772 Activities
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Associated Targets(non-human)
Beta tubulin 90 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: 468.56 | Molecular Weight (Monoisotopic): 468.0926 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 2.74 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.72 |
References
| 1. Kim S, Park JH, Koo SY, Kim JI, Kim MH, Kim JE, Jo K, Choi HG, Lee SB, Jung SH.. (2004) Novel diarylsulfonylurea derivatives as potent antimitotic agents., 14 (24): [PMID:15546733] [10.1016/j.bmcl.2004.09.069] |
Source
Source(1):