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ID: ALA2018995
Max Phase: Preclinical
Molecular Formula: C31H31N5O3S
Molecular Weight: 553.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Cn1cc(C=NNC(=O)Cn2c(CSc3ccccc3)nc3ccccc32)c2ccccc21
Standard InChI: InChI=1S/C31H31N5O3S/c1-31(2,3)39-30(38)20-35-18-22(24-13-7-9-15-26(24)35)17-32-34-29(37)19-36-27-16-10-8-14-25(27)33-28(36)21-40-23-11-5-4-6-12-23/h4-18H,19-21H2,1-3H3,(H,34,37)
Standard InChI Key: PEORWHANOJRIJZ-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HCT-116 91556 Activities
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HepG2 196354 Activities
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PC-9 1037 Activities
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A-375 9258 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: 553.69 | Molecular Weight (Monoisotopic): 553.2148 | AlogP: 5.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.91 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -1.86 |
References
| 1. Liu T, Sun C, Xing X, Jing L, Tan R, Luo Y, Huang W, Song H, Li Z, Zhao Y.. (2012) Synthesis and evaluation of 2-[2-(phenylthiomethyl)-1H-benzo[d] imidazol-1-yl)acetohydrazide derivatives as antitumor agents., 22 (9): [PMID:22483608] [10.1016/j.bmcl.2012.03.061] |
Source
Source(1):