ID: ALA3659044
Max Phase: Preclinical
Molecular Formula: C23H30F3N5O2
Molecular Weight: 465.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
Standard InChI: InChI=1S/C23H30F3N5O2/c1-2-21(32)14-3-6-17(7-4-14)31-12-16(13-31)29-22(33)11-27-20-10-28-30-19-8-5-15(9-18(19)20)23(24,25)26/h5,8-10,14,16-17,21,32H,2-4,6-7,11-13H2,1H3,(H,27,30)(H,29,33)/t14-,17+,21?
Standard InChI Key: WEIZWVDGZXWSCA-ROTXOPPQSA-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: 465.52 | Molecular Weight (Monoisotopic): 465.2352 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 7.55 | CX LogP: 1.97 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.20 |
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source(1):
