ID: ALA2131345
Chembl Id: CHEMBL2131345
PubChem CID: 8036538
Max Phase: Preclinical
Molecular Formula: C14H15N3S
Molecular Weight: 257.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc2c(-c3csc(NC)n3)c[nH]c12
Standard InChI: InChI=1S/C14H15N3S/c1-3-9-5-4-6-10-11(7-16-13(9)10)12-8-18-14(15-2)17-12/h4-8,16H,3H2,1-2H3,(H,15,17)
Standard InChI Key: PVLVSUUIUDGVKE-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: 257.36 | Molecular Weight (Monoisotopic): 257.0987 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| 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: 2.90 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
Source(1):
