| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717162
Max Phase: Preclinical
Molecular Formula: C22H22ClNO3
Molecular Weight: 383.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(Cl)cc2C1
Standard InChI: InChI=1S/C22H22ClNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)
Standard InChI Key: KVHVXSLWWFDHJQ-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: 383.88 | Molecular Weight (Monoisotopic): 383.1288 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| 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: 3.85 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.36 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):