| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475030
Max Phase: Preclinical
Molecular Formula: C28H40ClN3O3
Molecular Weight: 502.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCCC3)CC2)C1
Standard InChI: InChI=1S/C28H40ClN3O3/c1-20-7-6-10-25(29)24(20)18-32-16-21(2)28(19-32,15-26(33)34)27(35)30-23-11-13-31(14-12-23)17-22-8-4-3-5-9-22/h6-8,10,21,23H,3-5,9,11-19H2,1-2H3,(H,30,35)(H,33,34)/t21-,28+/m0/s1
Standard InChI Key: WYNQAMDWWABRGP-RBTNQOKQSA-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: 502.10 | Molecular Weight (Monoisotopic): 501.2758 | AlogP: 4.64 | #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: 4.00 | CX Basic pKa: 9.43 | CX LogP: 1.12 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -0.51 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):