ID: ALA3683693
Chembl Id: CHEMBL3683693
PubChem CID: 66581011
Max Phase: Preclinical
Molecular Formula: C26H34FN5O5S
Molecular Weight: 547.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1cc(F)ccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C26H34FN5O5S/c27-19-3-4-21-23(16-19)38(34,35)18-22-24(26(33)31-10-14-37-15-11-31)28-32(25(21)22)20-2-1-5-30(17-20)7-6-29-8-12-36-13-9-29/h3-4,16,20H,1-2,5-15,17-18H2/t20-/m0/s1
Standard InChI Key: AVPAAQMVQVGYGP-FQEVSTJZSA-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: 547.65 | Molecular Weight (Monoisotopic): 547.2265 | AlogP: 1.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 7.12 | CX LogP: 0.60 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.55 | Np Likeness Score: -1.59 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
