Standard InChI: InChI=1S/C20H24N6O/c1-16(17-6-4-5-9-21-17)23-24-20-22-18-7-2-3-8-19(18)26(20)11-10-25-12-14-27-15-13-25/h2-9H,10-15H2,1H3,(H,22,24)/b23-16+
Standard InChI Key: VKBQOERLZLIPML-XQNSMLJCSA-N
Associated Targets(Human)
TOV112D 110 Activities
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NCI-H1299 3248 Activities
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Mu opioid receptor 19785 Activities
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HERG 29587 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Norepinephrine transporter 10102 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: 364.45
Molecular Weight (Monoisotopic): 364.2012
AlogP: 2.60
#Rotatable Bonds: 6
Polar Surface Area: 67.57
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.55
CX Basic pKa: 6.85
CX LogP: 2.81
CX LogD: 2.67
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.54
Np Likeness Score: -1.91
References
1.Gilleran JA, Yu X, Blayney AJ, Bencivenga AF, Na B, Augeri DJ, Blanden AR, Kimball SD, Loh SN, Roberge JY, Carpizo DR.. (2021) Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53., 64 (4.0):[PMID:33538587][10.1021/acs.jmedchem.0c01360]
