| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670822
Max Phase: Preclinical
Molecular Formula: C28H32ClN5O3
Molecular Weight: 522.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
Standard InChI: InChI=1S/C28H32ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h1,6-7,14-16,22,24H,8-13,17H2,2-4H3,(H,30,31,36)/t24-/m1/s1
Standard InChI Key: IBLWQMSABLXXHK-XMMPIXPASA-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: 522.05 | Molecular Weight (Monoisotopic): 521.2194 | AlogP: 3.32 | #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: 11.64 | CX Basic pKa: 7.71 | CX LogP: 2.85 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.59 | Np Likeness Score: -1.59 |
References
| 1. (2014) Co-crystals and salts of CCR3-inhibitors, |
Source
Source(1):