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ID: ALA187716
Max Phase: Preclinical
Molecular Formula: C24H21FN4O4S
Molecular Weight: 480.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5ccc(F)cc5)NC4=O)ccc32)cc1
Standard InChI: InChI=1S/C24H21FN4O4S/c25-18-5-1-15(2-6-18)21-14-29(24(31)27-21)34(32,33)20-9-10-22-17(13-20)11-12-28(22)23(30)16-3-7-19(26)8-4-16/h1-10,13,21H,11-12,14,26H2,(H,27,31)
Standard InChI Key: AISRCZMZSLSDTC-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: 480.52 | Molecular Weight (Monoisotopic): 480.1268 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 2.74 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.43 |
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):