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ID: ALA4799439
Max Phase: Preclinical
Molecular Formula: C21H30N6
Molecular Weight: 366.51
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1
Standard InChI: InChI=1S/C21H30N6/c1-16-6-4-8-22-21(16)19-7-5-9-27(19)15-18-14-20(24-17(2)23-18)26-12-10-25(3)11-13-26/h4,6,8,14,19H,5,7,9-13,15H2,1-3H3/t19-/m0/s1
Standard InChI Key: SJRFKTBEMQHUCF-IBGZPJMESA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 366.51Molecular Weight (Monoisotopic): 366.2532AlogP: 2.58#Rotatable Bonds: 4Polar Surface Area: 48.39Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.67CX LogP: 3.00CX LogD: 2.44Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.83Np Likeness Score: -1.60
References 1. Li Z,Wang X,Lin Y,Wang Y,Wu S,Xia K,Xu C,Ma H,Zheng J,Luo L,Zhu F,He S,Zhang X. (2020) Design, synthesis, and evaluation of pyrrolidine based CXCR4 antagonists with in vivo anti-tumor metastatic activity., 205 [PMID:32768738 ] [10.1016/j.ejmech.2020.112537 ]