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ID: ALA188453
Max Phase: Preclinical
Molecular Formula: C22H19N3O4S2
Molecular Weight: 453.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccs1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
Standard InChI: InChI=1S/C22H19N3O4S2/c26-21(20-7-4-12-30-20)24-11-10-16-13-17(8-9-19(16)24)31(28,29)25-14-18(23-22(25)27)15-5-2-1-3-6-15/h1-9,12-13,18H,10-11,14H2,(H,23,27)/t18-/m1/s1
Standard InChI Key: CHQVSVSTFPJQBX-GOSISDBHSA-N
Associated Targets(Human)
HCT-116 91556 Activities
A549 127892 Activities
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NCI-H460 60772 Activities
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MCF7 126967 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: 453.55 | Molecular Weight (Monoisotopic): 453.0817 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.70 |
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):