| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447653
Max Phase: Preclinical
Molecular Formula: C27H38ClN3O3
Molecular Weight: 488.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1
Standard InChI: InChI=1S/C27H38ClN3O3/c1-19-6-5-9-24(28)23(19)17-31-15-20(2)27(18-31,14-25(32)33)26(34)29-22-10-12-30(13-11-22)16-21-7-3-4-8-21/h5-7,9,20,22H,3-4,8,10-18H2,1-2H3,(H,29,34)(H,32,33)/t20-,27+/m0/s1
Standard InChI Key: QQFJWVDGLRZHFD-CCLHPLFOSA-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: 488.07 | Molecular Weight (Monoisotopic): 487.2602 | AlogP: 4.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.88 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 9.42 | CX LogP: 0.68 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -0.50 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):