Standard InChI: InChI=1S/C22H27N3OS/c1-16(26)23-15-17-7-8-22-19(13-17)20(25-11-9-24(2)10-12-25)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1
Standard InChI Key: YBCFDDCJLZVHPZ-HXUWFJFHSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Histamine H1 receptor 7573 Activities
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Associated Targets(non-human)
Alpha-1a adrenergic receptor 303 Activities
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Alpha-1b adrenergic receptor 201 Activities
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Alpha-1d adrenergic receptor 1475 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: 381.55
Molecular Weight (Monoisotopic): 381.1875
AlogP: 3.32
#Rotatable Bonds: 3
Polar Surface Area: 35.58
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.03
CX LogP: 2.99
CX LogD: 2.28
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.88
Np Likeness Score: -0.64
References
1.Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T.. (2010) Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for α(1)-adrenoceptors., 53 (19):[PMID:20857909][10.1021/jm100652h]
