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ID: ALA2018997
Max Phase: Preclinical
Molecular Formula: C24H22N4O2S
Molecular Weight: 430.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C=NNC(=O)Cn2c(CSc3ccccc3)nc3ccccc32)c1
Standard InChI: InChI=1S/C24H22N4O2S/c1-30-19-9-7-8-18(14-19)15-25-27-24(29)16-28-22-13-6-5-12-21(22)26-23(28)17-31-20-10-3-2-4-11-20/h2-15H,16-17H2,1H3,(H,27,29)
Standard InChI Key: LPZBWCMSXOHBLN-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: 430.53 | Molecular Weight (Monoisotopic): 430.1463 | AlogP: 4.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.91 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -2.04 |
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):