| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850144
Max Phase: Preclinical
Molecular Formula: C21H29N7O2
Molecular Weight: 411.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
Standard InChI: InChI=1S/C21H29N7O2/c1-13(2)25(3)21(30)28-11-15-16(12-28)17(15)20(29)24-14-4-7-27(10-14)19-18-22-5-8-26(18)9-6-23-19/h5-6,8-9,13-17H,4,7,10-12H2,1-3H3,(H,24,29)/t14-,15-,16+,17+/m0/s1
Standard InChI Key: ZPWZUJJHRJJVEO-MWDXBVQZSA-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: 411.51 | Molecular Weight (Monoisotopic): 411.2383 | AlogP: 1.06 | #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: 3.65 | CX LogP: -0.81 | CX LogD: -0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.81 | Np Likeness Score: -1.28 |
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):