ID: ALA3683698
Chembl Id: CHEMBL3683698
PubChem CID: 52950394
Max Phase: Preclinical
Molecular Formula: C18H17N5O4S
Molecular Weight: 399.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1nccn1-2)N1CCOCC1
Standard InChI: InChI=1S/C18H17N5O4S/c24-17(21-8-10-27-11-9-21)15-14-12-28(25,26)18-19-6-7-22(18)16(14)23(20-15)13-4-2-1-3-5-13/h1-7H,8-12H2
Standard InChI Key: UCDJGTXZKKUBDP-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: 399.43 | Molecular Weight (Monoisotopic): 399.1001 | AlogP: 0.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.10 | CX Basic pKa: 0.03 | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.89 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
