| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670814
Max Phase: Preclinical
Molecular Formula: C27H34ClN5O4
Molecular Weight: 528.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
Standard InChI: InChI=1S/C27H34ClN5O4/c1-17-13-18(5-6-21(17)28)16-32-11-9-20(10-12-32)33-22(7-8-25(33)34)26(35)30-23-14-19(27(36)31(2)3)15-24(29-23)37-4/h5-6,13-15,20,22H,7-12,16H2,1-4H3,(H,29,30,35)/t22-/m1/s1
Standard InChI Key: RBMGDTKBYRBBOQ-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: 528.05 | Molecular Weight (Monoisotopic): 527.2299 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 7.71 | CX LogP: 2.75 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.59 | Np Likeness Score: -1.65 |
References
| 1. (2014) Co-crystals and salts of CCR3-inhibitors, |
Source
Source(1):