| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3621306
Max Phase: Preclinical
Molecular Formula: C19H12F3N5S
Molecular Weight: 399.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c(-c3ccccc3)nc2s1
Standard InChI: InChI=1S/C19H12F3N5S/c1-10-26-27-16(15(25-18(27)28-10)11-5-3-2-4-6-11)17-23-13-8-7-12(19(20,21)22)9-14(13)24-17/h2-9H,1H3,(H,23,24)
Standard InChI Key: AWEZXQLXQZRPPI-UHFFFAOYSA-N
Associated Targets(Human)
ME-180 202 Activities
A-375 9258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 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: 399.40 | Molecular Weight (Monoisotopic): 399.0766 | AlogP: 5.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 3.99 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.75 |
References
| 1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B. (2014) Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers, 5 (11): [10.1039/C4MD00219A] |
Source
Source(1):