ID: ALA4107215
Chembl Id: CHEMBL4107215
PubChem CID: 118796655
Max Phase: Preclinical
Molecular Formula: C21H20N3O4S+
Molecular Weight: 410.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C1=C2CS(=O)(=O)c3ccccc3C2[N+](c2ccccc2)=N1)N1CCOCC1
Standard InChI: InChI=1S/C21H20N3O4S/c25-21(23-10-12-28-13-11-23)19-17-14-29(26,27)18-9-5-4-8-16(18)20(17)24(22-19)15-6-2-1-3-7-15/h1-9,20H,10-14H2/q+1
Standard InChI Key: PHHJWIFFFXWNQU-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: 410.48 | Molecular Weight (Monoisotopic): 410.1169 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.01 | CX Basic pKa: ┄ | CX LogP: -2.03 | CX LogD: -2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
