ID: ALA1475475
Chembl Id: CHEMBL1475475
PubChem CID: 16749976
Max Phase: Preclinical
Molecular Formula: C18H16N2O2S
Molecular Weight: 324.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(-n2sc3ccccc3c2=O)cc1)N1CCCC1
Standard InChI: InChI=1S/C18H16N2O2S/c21-17(19-11-3-4-12-19)13-7-9-14(10-8-13)20-18(22)15-5-1-2-6-16(15)23-20/h1-2,5-10H,3-4,11-12H2
Standard InChI Key: PTWGYCALRPNOFX-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: 324.41 | Molecular Weight (Monoisotopic): 324.0932 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.35 |
| 1. PubChem BioAssay data set, |
Source(1):
