ID: ALA3659047
Max Phase: Preclinical
Molecular Formula: C24H32F3N5O2
Molecular Weight: 479.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
Standard InChI: InChI=1S/C24H32F3N5O2/c1-14(2)23(34)15-3-6-18(7-4-15)32-12-17(13-32)30-22(33)11-28-21-10-29-31-20-8-5-16(9-19(20)21)24(25,26)27/h5,8-10,14-15,17-18,23,34H,3-4,6-7,11-13H2,1-2H3,(H,28,31)(H,30,33)/t15-,18+,23?
Standard InChI Key: MSDOCMXIVWDCEE-GXVSMUBLSA-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: 479.55 | Molecular Weight (Monoisotopic): 479.2508 | AlogP: 3.44 | #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: 13.57 | CX Basic pKa: 7.55 | CX LogP: 2.33 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source(1):
