| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670819
Max Phase: Preclinical
Molecular Formula: C27H31ClF3N5O3
Molecular Weight: 566.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1
Standard InChI: InChI=1S/C27H31ClF3N5O3/c1-16-12-18(26(39)34(2)3)14-23(32-16)33-25(38)22-6-7-24(37)36(22)19-8-10-35(11-9-19)15-17-4-5-21(28)20(13-17)27(29,30)31/h4-5,12-14,19,22H,6-11,15H2,1-3H3,(H,32,33,38)/t22-/m1/s1
Standard InChI Key: UGHANIQBLJXNGL-JOCHJYFZSA-N
Associated Targets(Human)
C-C chemokine receptor type 3 1666 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 566.02 | Molecular Weight (Monoisotopic): 565.2068 | AlogP: 4.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 6.80 | CX LogP: 2.81 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.56 | Np Likeness Score: -1.71 |
References
| 1. (2014) Co-crystals and salts of CCR3-inhibitors, |
Source
Source(1):