| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846449
Max Phase: Preclinical
Molecular Formula: C20H27N7O2
Molecular Weight: 397.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3nccc23)C1
Standard InChI: InChI=1S/C20H27N7O2/c1-3-24(2)20(29)26-11-14-15(12-26)17(14)19(28)23-13-5-8-25(10-13)18-16-4-6-22-27(16)9-7-21-18/h4,6-7,9,13-15,17H,3,5,8,10-12H2,1-2H3,(H,23,28)/t13-,14-,15+,17+/m0/s1
Standard InChI Key: FKNRKBTYJGYESS-LJIGWXMPSA-N
Associated Targets(Human)
ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 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: 397.48 | Molecular Weight (Monoisotopic): 397.2226 | AlogP: 0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: -0.48 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.55 |
References
| 1. Aspnes GE, Menhaji-Klotz E, Boehm M, Londregan AT, Lee ECY, Limberakis C, Coffey SB, Brown JA, Jones RM, Hesp KD.. (2021) Discovery and evaluation of non-basic small molecule modulators of the atypical chemokine receptor CXCR7., 50 [PMID:34400299] [10.1016/j.bmcl.2021.128320] |
Source
Source(1):