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ID: ALA1935651
Max Phase: Preclinical
Molecular Formula: C24H25IN2O4S
Molecular Weight: 564.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
Standard InChI: InChI=1S/C24H25IN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28)
Standard InChI Key: NBHNOOZVXYIEFE-UHFFFAOYSA-N
Associated Targets(Human)
SK-BR-3 5175 Activities
NCI-H292 733 Activities
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Heat shock protein beta-1 172 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: 564.45 | Molecular Weight (Monoisotopic): 564.0580 | AlogP: 5.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.74 |
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] |
| 4. Zhong B, Chennamaneni S, Lama R, Yi X, Geldenhuys WJ, Pink JJ, Dowlati A, Xu Y, Zhou A, Su B.. (2013) Synthesis and anticancer mechanism investigation of dual Hsp27 and tubulin inhibitors., 56 (13): [PMID:23767669] [10.1021/jm4004736] |
Source
Source(1):