| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287540
Max Phase: Preclinical
Molecular Formula: C30H37N5O2
Molecular Weight: 499.66
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1cc2c3c1CC=CC3C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
Standard InChI: InChI=1S/C30H37N5O2/c1-32(2)15-16-34-19-21-18-27-25(24-11-8-12-26(34)28(21)24)17-22(29(36)33-13-6-7-14-33)20-35(27)30(37)31-23-9-4-3-5-10-23/h3-5,8-11,17,19,22,24,27H,6-7,12-16,18,20H2,1-2H3,(H,31,37)/t22-,24?,27-/m1/s1
Standard InChI Key: ZLLNKIXUTMPLHB-UNKBGUKKSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Associated Targets(non-human)
C-X-C chemokine receptor type 3 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 499.66 | Molecular Weight (Monoisotopic): 499.2947 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.82 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 9.07 | CX LogP: 2.82 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.64 | Np Likeness Score: -0.36 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):