ID: ALA3683695
Chembl Id: CHEMBL3683695
PubChem CID: 66580547
Max Phase: Preclinical
Molecular Formula: C28H38FN5O5S
Molecular Weight: 575.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1CCN(CCN2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccc(F)cc3S(=O)(=O)C4)C2)CC1
Standard InChI: InChI=1S/C28H38FN5O5S/c1-38-22-6-9-31(10-7-22)11-12-32-8-2-3-21(18-32)34-27-23-5-4-20(29)17-25(23)40(36,37)19-24(27)26(30-34)28(35)33-13-15-39-16-14-33/h4-5,17,21-22H,2-3,6-16,18-19H2,1H3/t21-/m0/s1
Standard InChI Key: FGJSGEOFFFKFLV-NRFANRHFSA-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: 575.71 | Molecular Weight (Monoisotopic): 575.2578 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.21 | Molecular Species: BASE | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 8.68 | CX LogP: 0.78 | CX LogD: -0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.52 | Np Likeness Score: -1.52 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
