ID: ALA2137676
Chembl Id: CHEMBL2137676
PubChem CID: 53207487
Max Phase: Preclinical
Molecular Formula: C20H19N3S
Molecular Weight: 333.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cc1ccccc1)Nc1nc(-c2c[nH]c3ccccc23)cs1
Standard InChI: InChI=1S/C20H19N3S/c1-14(11-15-7-3-2-4-8-15)22-20-23-19(13-24-20)17-12-21-18-10-6-5-9-16(17)18/h2-10,12-14,21H,11H2,1H3,(H,22,23)
Standard InChI Key: FCPACRTXPVENMJ-UHFFFAOYSA-N
| 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: 333.46 | Molecular Weight (Monoisotopic): 333.1300 | AlogP: 5.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.86 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -0.98 |
| 1. PubChem BioAssay data set, |
Source(1):
