| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2018984
Max Phase: Preclinical
Molecular Formula: C24H22N4O2S
Molecular Weight: 430.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C=NNC(=O)Cn1c(CSc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C24H22N4O2S/c1-30-22-14-8-5-9-18(22)15-25-27-24(29)16-28-21-13-7-6-12-20(21)26-23(28)17-31-19-10-3-2-4-11-19/h2-15H,16-17H2,1H3,(H,27,29)
Standard InChI Key: NGQBJNOHYJVQIH-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-9 1037 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-375 9258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: 11.65 | 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: -1.98 |
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):