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ID: ALA2018988
Max Phase: Preclinical
Molecular Formula: C25H21N5OS
Molecular Weight: 439.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(CSc2ccccc2)nc2ccccc21)NN=Cc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C25H21N5OS/c31-25(29-27-15-18-14-26-21-11-5-4-10-20(18)21)16-30-23-13-7-6-12-22(23)28-24(30)17-32-19-8-2-1-3-9-19/h1-15,26H,16-17H2,(H,29,31)
Standard InChI Key: GLMBLYJZEORPDP-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: 439.54 | Molecular Weight (Monoisotopic): 439.1467 | AlogP: 4.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.91 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -1.83 |
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):