ID: ALA3659050
Max Phase: Preclinical
Molecular Formula: C25H25F3N6O2S
Molecular Weight: 530.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [C-]#[N+]c1cc(NCC(=O)N[C@H]2C[C@H](N3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
Standard InChI: InChI=1S/C25H25F3N6O2S/c1-29-22-11-20(18-8-15(25(26,27)28)2-3-19(18)33-22)31-13-23(35)32-16-9-17(10-16)34-6-4-24(36,5-7-34)21-12-30-14-37-21/h2-3,8,11-12,14,16-17,36H,4-7,9-10,13H2,(H,31,33)(H,32,35)/t16-,17-
Standard InChI Key: VFEJIGVQRKISNQ-QAQDUYKDSA-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: 530.58 | Molecular Weight (Monoisotopic): 530.1712 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 7.58 | CX LogP: -0.46 | CX LogD: -0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -0.95 |
| 1. (2015) Cyclohexyl-azetidinyl antagonists of CCR2, |
Source(1):
