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ID: ALA574213
Max Phase: Preclinical
Molecular Formula: C24H26N2O4S
Molecular Weight: 438.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)c1
Standard InChI: InChI=1S/C24H26N2O4S/c1-17-10-11-18(2)20(14-17)16-30-23-15-21(12-13-22(23)26(3)31(4,28)29)25-24(27)19-8-6-5-7-9-19/h5-15H,16H2,1-4H3,(H,25,27)
Standard InChI Key: XNRKYRYZUZBJDQ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H292 733 Activities
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: 438.55 | Molecular Weight (Monoisotopic): 438.1613 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.54 |
References
| 1. Su B, Chen S.. (2009) Lead optimization of COX-2 inhibitor nimesulide analogs to overcome aromatase inhibitor resistance in breast cancer cells., 19 (23): [PMID:19854050] [10.1016/j.bmcl.2009.09.109] |
| 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):