ID: ALA2137679
Chembl Id: CHEMBL2137679
PubChem CID: 53257122
Max Phase: Preclinical
Molecular Formula: C16H16F3N5S
Molecular Weight: 367.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cnccn3)CC2)c1
Standard InChI: InChI=1S/C16H16F3N5S/c17-16(18,19)12-2-1-3-13(10-12)23-6-8-24(9-7-23)15(25)22-14-11-20-4-5-21-14/h1-5,10-11H,6-9H2,(H,21,22,25)
Standard InChI Key: INAABJRPXMOQLI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 367.40 | Molecular Weight (Monoisotopic): 367.1079 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -2.12 |
| 1. PubChem BioAssay data set, |
Source(1):
