ID: ALA2135193
Chembl Id: CHEMBL2135193
PubChem CID: 3934902
Max Phase: Preclinical
Molecular Formula: C19H17N3S
Molecular Weight: 319.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCNc2nc(-c3c[nH]c4ccccc34)cs2)cc1
Standard InChI: InChI=1S/C19H17N3S/c1-2-6-14(7-3-1)10-11-20-19-22-18(13-23-19)16-12-21-17-9-5-4-8-15(16)17/h1-9,12-13,21H,10-11H2,(H,20,22)
Standard InChI Key: LCYBPXMJDGRCBF-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: 319.43 | Molecular Weight (Monoisotopic): 319.1143 | AlogP: 4.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.88 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.16 |
| 1. PubChem BioAssay data set, |
Source(1):
