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ID: ALA361244
Max Phase: Preclinical
Molecular Formula: C23H20N4O4S
Molecular Weight: 448.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
Standard InChI: InChI=1S/C23H20N4O4S/c28-22(17-8-11-24-12-9-17)26-13-10-18-14-19(6-7-21(18)26)32(30,31)27-15-20(25-23(27)29)16-4-2-1-3-5-16/h1-9,11-12,14,20H,10,13,15H2,(H,25,29)/t20-/m1/s1
Standard InChI Key: NULLMYNWZQLJGN-HXUWFJFHSA-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: 448.50 | Molecular Weight (Monoisotopic): 448.1205 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 2.24 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.66 | 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):