| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670817
Max Phase: Preclinical
Molecular Formula: C29H38ClN5O3
Molecular Weight: 540.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)cc(C(C)C)n3)CC2)ccc1Cl
Standard InChI: InChI=1S/C29H38ClN5O3/c1-18(2)24-15-21(29(38)33(4)5)16-26(31-24)32-28(37)25-8-9-27(36)35(25)22-10-12-34(13-11-22)17-20-6-7-23(30)19(3)14-20/h6-7,14-16,18,22,25H,8-13,17H2,1-5H3,(H,31,32,37)/t25-/m1/s1
Standard InChI Key: RSBUVLAGKFKMCT-RUZDIDTESA-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: 540.11 | Molecular Weight (Monoisotopic): 539.2663 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| 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: 3.69 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
References
| 1. (2014) Co-crystals and salts of CCR3-inhibitors, |
Source
Source(1):