ID: ALA3659052
Max Phase: Preclinical
Molecular Formula: C24H31F3N4O2
Molecular Weight: 464.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ccc(C(F)(F)F)cc34)C2)CC1
Standard InChI: InChI=1S/C24H31F3N4O2/c1-2-21(32)16-4-7-19(8-5-16)31-13-18(14-31)30-22(33)12-29-23-20-11-17(24(25,26)27)6-3-15(20)9-10-28-23/h3,6,9-11,16,18-19,21,32H,2,4-5,7-8,12-14H2,1H3,(H,28,29)(H,30,33)/t16-,19-,21?
Standard InChI Key: BKWVZWIOLBQHTL-BXPIPXIPSA-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: 464.53 | Molecular Weight (Monoisotopic): 464.2399 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 7.60 | CX LogP: 3.16 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -0.89 |
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source(1):
