Standard InChI: InChI=1S/C23H35N3.2ClH/c1-5-13-25(14-6-1)15-7-2-8-16-26-17-11-20(12-18-26)22-19-24-23-10-4-3-9-21(22)23;;/h3-4,9-10,19-20,24H,1-2,5-8,11-18H2;2*1H
Standard InChI Key: MZDFHYLRHMOQGE-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1d adrenergic receptor 4171 Activities
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Associated Targets(non-human)
Adrenergic receptor beta 703 Activities
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Adrenergic receptor alpha-2 3313 Activities
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Alpha adrenergic receptor 1A and 1B 134 Activities
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Alpha-1b adrenergic receptor 2470 Activities
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Alpha-1a adrenergic receptor 3346 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 353.55
Molecular Weight (Monoisotopic): 353.2831
AlogP: 5.00
#Rotatable Bonds: 7
Polar Surface Area: 22.27
Molecular Species: BASE
HBA: 2
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 10.19
CX LogP: 4.45
CX LogD: -0.16
Aromatic Rings: 2
Heavy Atoms: 26
QED Weighted: 0.71
Np Likeness Score: -0.61
References
1.Hayashi R, Ohmori E, Isogaya M, Moriwaki M, Kumagai H.. (2006) Design and synthesis of selective alpha1B adrenoceptor antagonists., 16 (15):[PMID:16723224][10.1016/j.bmcl.2006.05.002]
