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ID: ALA1935660
Max Phase: Preclinical
Molecular Formula: C22H24N2O4S2
Molecular Weight: 444.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(COc2cc(NC(=O)c3cccs3)ccc2N(C)S(C)(=O)=O)c1
Standard InChI: InChI=1S/C22H24N2O4S2/c1-15-7-8-16(2)17(12-15)14-28-20-13-18(23-22(25)21-6-5-11-29-21)9-10-19(20)24(3)30(4,26)27/h5-13H,14H2,1-4H3,(H,23,25)
Standard InChI Key: UXOHDYJRWHFXRV-UHFFFAOYSA-N
Associated Targets(Human)
SK-BR-3 5175 Activities
IMR-90 216 Activities
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NCI-H292 733 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 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: 444.58 | Molecular Weight (Monoisotopic): 444.1177 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -2.03 |
References
| 1. Zhong B, Cai X, Chennamaneni S, Yi X, Liu L, Pink JJ, Dowlati A, Xu Y, Zhou A, Su B.. (2012) From COX-2 inhibitor nimesulide to potent anti-cancer agent: synthesis, in vitro, in vivo and pharmacokinetic evaluation., 47 [PMID:22119125] [10.1016/j.ejmech.2011.11.012] |
| 2. Lama R, Sandhu R, Zhong B, Li B, Su B.. (2012) Identification of selective tubulin inhibitors as potential anti-trypanosomal agents., 22 (17): [PMID:22850214] [10.1016/j.bmcl.2012.07.023] |
| 3. Lama R, Zhang L, Naim JM, Williams J, Zhou A, Su B.. (2013) Development, validation and pilot screening of an in vitro multi-cellular three-dimensional cancer spheroid assay for anti-cancer drug testing., 21 (4): [PMID:23306053] [10.1016/j.bmc.2012.12.007] |
Source
Source(1):