ID: ALA3659054
Max Phase: Preclinical
Molecular Formula: C25H31F5N4O2
Molecular Weight: 514.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nccc4ccc(C(F)(F)C(F)(F)F)cc34)C2)CC1
Standard InChI: InChI=1S/C25H31F5N4O2/c1-2-21(35)16-4-7-19(8-5-16)34-13-18(14-34)33-22(36)12-32-23-20-11-17(24(26,27)25(28,29)30)6-3-15(20)9-10-31-23/h3,6,9-11,16,18-19,21,35H,2,4-5,7-8,12-14H2,1H3,(H,31,32)(H,33,36)/t16-,19+,21?
Standard InChI Key: GTWCIZBJSHIPBT-DSENVFOLSA-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: 514.54 | Molecular Weight (Monoisotopic): 514.2367 | AlogP: 4.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 7.60 | CX LogP: 3.86 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.68 |
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source(1):
