| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198827
Max Phase: Preclinical
Molecular Formula: C21H32N6O2S
Molecular Weight: 432.59
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)n2nc(NCCN3CCN(C(=O)CC4CCCCC4)CC3)sc2n1
Standard InChI: InChI=1S/C21H32N6O2S/c1-2-17-15-19(29)27-21(23-17)30-20(24-27)22-8-9-25-10-12-26(13-11-25)18(28)14-16-6-4-3-5-7-16/h15-16H,2-14H2,1H3,(H,22,24)
Standard InChI Key: BUPUXLUBQXBLBE-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 7 1102 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 432.59 | Molecular Weight (Monoisotopic): 432.2307 | AlogP: 2.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 2.89 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -2.17 |
References
| 1. Bayrak A, Mohr F, Kolb K, Szpakowska M, Shevchenko E, Dicenta V, Rohlfing AK, Kudolo M, Pantsar T, Günther M, Kaczor AA, Poso A, Chevigné A, Pillaiyar T, Gawaz M, Laufer SA.. (2022) Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation., 65 (19.0): [PMID:36150079] [10.1021/acs.jmedchem.2c01198] |
Source
Source(1):