ID: ALA3715273
Chembl Id: CHEMBL3715273
PubChem CID: 71736574
Max Phase: Preclinical
Molecular Formula: C22H32N4O5S
Molecular Weight: 464.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(N4CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
Standard InChI: InChI=1S/C22H32N4O5S/c1-22(2,3)31-21(27)25-7-5-16(6-8-25)18-13-17-14-20(23-15-19(17)30-18)24-9-11-26(12-10-24)32(4,28)29/h13-16H,5-12H2,1-4H3
Standard InChI Key: VPEJAKZVNBZQJP-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: 464.59 | Molecular Weight (Monoisotopic): 464.2093 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.19 | CX LogP: 1.42 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -1.43 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
