Standard InChI: InChI=1S/C23H33Cl2N3O/c1-2-10-26-13-14-28(22(29)16-17-8-9-18(24)19(25)15-17)23-20(26)6-5-7-21(23)27-11-3-4-12-27/h8-9,15,20-21,23H,2-7,10-14,16H2,1H3/t20-,21-,23-/m0/s1
Standard InChI Key: USWUHUMBTVHBPD-FUDKSRODSA-N
Associated Targets(Human)
Kappa opioid receptor 16155 Activities
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Associated Targets(non-human)
Delta opioid receptor 3911 Activities
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Mu opioid receptor 3620 Activities
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Sigma intracellular receptor 2 922 Activities
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Sigma-1 receptor 3326 Activities
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Kappa opioid receptor 4577 Activities
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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
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Properties
Molecular Weight: 438.44
Molecular Weight (Monoisotopic): 437.2001
AlogP: 4.48
#Rotatable Bonds: 5
Polar Surface Area: 26.79
Molecular Species: BASE
HBA: 3
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.39
CX LogP: 4.64
CX LogD: 2.61
Aromatic Rings: 1
Heavy Atoms: 29
QED Weighted: 0.68
Np Likeness Score: -0.68
References
1.Tangherlini G, Kalinin DV, Schepmann D, Che T, Mykicki N, Ständer S, Loser K, Wünsch B.. (2019) Development of Novel Quinoxaline-Based κ-Opioid Receptor Agonists for the Treatment of Neuroinflammation., 62 (2):[PMID:30543421][10.1021/acs.jmedchem.8b01609]
