ID: ALA3683700
Chembl Id: CHEMBL3683700
PubChem CID: 52950396
Max Phase: Preclinical
Molecular Formula: C21H20N4O4S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O
Standard InChI: InChI=1S/C21H20N4O4S/c1-23-20-18(21(26)24-11-13-29-14-12-24)22-25(15-7-3-2-4-8-15)19(20)16-9-5-6-10-17(16)30(23,27)28/h2-10H,11-14H2,1H3
Standard InChI Key: VCXPBFOQGPAIPZ-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: 424.48 | Molecular Weight (Monoisotopic): 424.1205 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.59 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
