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ID: ALA2018989
Max Phase: Preclinical
Molecular Formula: C23H19N5O3S
Molecular Weight: 445.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(CSc2ccccc2)nc2ccccc21)NN=Cc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C23H19N5O3S/c29-23(26-24-14-17-7-6-8-18(13-17)28(30)31)15-27-21-12-5-4-11-20(21)25-22(27)16-32-19-9-2-1-3-10-19/h1-14H,15-16H2,(H,26,29)
Standard InChI Key: ATNQMFIQXDXHBR-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: 445.50 | Molecular Weight (Monoisotopic): 445.1209 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.91 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -2.33 |
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):