ID: ALA3683701
Chembl Id: CHEMBL3683701
PubChem CID: 66580548
Max Phase: Preclinical
Molecular Formula: C20H18N4O4S
Molecular Weight: 410.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn(-c2ccccc2)c2c1NS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C20H18N4O4S/c25-20(23-10-12-28-13-11-23)18-17-19(24(21-18)14-6-2-1-3-7-14)15-8-4-5-9-16(15)29(26,27)22-17/h1-9,22H,10-13H2
Standard InChI Key: SWZIZXVSXIFHPD-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: 410.46 | Molecular Weight (Monoisotopic): 410.1049 | AlogP: 2.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.53 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.39 | CX Basic pKa: ┄ | CX LogP: 1.61 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.57 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
