| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670815
Max Phase: Preclinical
Molecular Formula: C30H40ClN5O3
Molecular Weight: 554.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
Standard InChI: InChI=1S/C30H40ClN5O3/c1-5-6-7-23-17-22(30(39)34(3)4)18-27(32-23)33-29(38)26-10-11-28(37)36(26)24-12-14-35(15-13-24)19-21-8-9-25(31)20(2)16-21/h8-9,16-18,24,26H,5-7,10-15,19H2,1-4H3,(H,32,33,38)/t26-/m1/s1
Standard InChI Key: GMZNPEVSWOSGIT-AREMUKBSSA-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: 554.14 | Molecular Weight (Monoisotopic): 553.2820 | AlogP: 4.68 | #Rotatable Bonds: 9 |
| 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: 7.71 | CX LogP: 4.03 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.49 | Np Likeness Score: -1.49 |
References
| 1. (2014) Co-crystals and salts of CCR3-inhibitors, |
Source
Source(1):