| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474066
Max Phase: Preclinical
Molecular Formula: C27H37Cl2N3O3
Molecular Weight: 522.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
Standard InChI: InChI=1S/C27H37Cl2N3O3/c1-19-15-32(17-22-23(28)8-5-9-24(22)29)18-27(19,14-25(33)34)26(35)30-21-10-12-31(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,30,35)(H,33,34)/t19-,27+/m0/s1
Standard InChI Key: VOVPPVIWFOTZMW-UZTOHYMASA-N
Associated Targets(Human)
C-X3-C chemokine receptor 1 1686 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 522.52 | Molecular Weight (Monoisotopic): 521.2212 | AlogP: 4.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.88 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 8.95 | CX LogP: 1.16 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.52 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):