| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2018996
Max Phase: Preclinical
Molecular Formula: C24H19N5OS
Molecular Weight: 425.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C=NNC(=O)Cn2c(CSc3ccccc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C24H19N5OS/c25-14-18-10-12-19(13-11-18)15-26-28-24(30)16-29-22-9-5-4-8-21(22)27-23(29)17-31-20-6-2-1-3-7-20/h1-13,15H,16-17H2,(H,28,30)
Standard InChI Key: NDOTVYAEXBBLGO-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: 425.52 | Molecular Weight (Monoisotopic): 425.1310 | AlogP: 4.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.07 | 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: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -2.29 |
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):