| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719066
Max Phase: Preclinical
Molecular Formula: C22H23F2NO3
Molecular Weight: 387.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)Cc3cc(F)c(F)cc3C2)c1CC(C)C
Standard InChI: InChI=1S/C22H23F2NO3/c1-12(2)7-17-13(3)5-4-6-16(17)20(26)25-22(21(27)28)10-14-8-18(23)19(24)9-15(14)11-22/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,25,26)(H,27,28)
Standard InChI Key: SSNLQKKZPHUPJN-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 5 187 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: 387.43 | Molecular Weight (Monoisotopic): 387.1646 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.51 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):