| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269098
Max Phase: Preclinical
Molecular Formula: C30H30Cl2N6O2
Molecular Weight: 577.52
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
Standard InChI: InChI=1S/C30H30Cl2N6O2/c31-21-1-3-23-25(19-21)33-9-7-27(23)35-11-15-37(16-12-35)29(39)5-6-30(40)38-17-13-36(14-18-38)28-8-10-34-26-20-22(32)2-4-24(26)28/h1-4,7-10,19-20H,5-6,11-18H2
Standard InChI Key: GAKQZNAEBWMDRH-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 5 5640 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 577.52 | Molecular Weight (Monoisotopic): 576.1807 | AlogP: 4.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.48 | CX LogP: 3.88 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -0.85 |
References
| 1. Arimont M, Sun SL, Leurs R, Smit M, de Esch IJP, de Graaf C.. (2017) Structural Analysis of Chemokine Receptor-Ligand Interactions., 60 (12): [PMID:28165741] [10.1021/acs.jmedchem.6b01309] |
Source
Source(1):