Standard InChI: InChI=1S/C19H27ClN6/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24)/t17-/m1/s1
Standard InChI Key: UQQKVCFHEQIIGA-QGZVFWFLSA-N
Associated Targets(Human)
Dopamine transporter 10535 Activities
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HERG 29587 Activities
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Chitinase 1 199 Activities
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Acidic mammalian chitinase 191 Activities
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Associated Targets(non-human)
Chitotriosidase-1 98 Activities
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Acidic mammalian chitinase 100 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: 374.92
Molecular Weight (Monoisotopic): 374.1986
AlogP: 3.11
#Rotatable Bonds: 4
Polar Surface Area: 74.07
Molecular Species: BASE
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.43
CX Basic pKa: 9.71
CX LogP: 3.79
CX LogD: 1.50
Aromatic Rings: 2
Heavy Atoms: 26
QED Weighted: 0.86
Np Likeness Score: -1.06
References
1.Mazur M, Dymek B, Koralewski R, Sklepkiewicz P, Olejniczak S, Mazurkiewicz M, Piotrowicz M, Salamon M, Jędrzejczak K, Zagozdzon A, Czestkowski W, Matyszewski K, Borek B, Bartoszewicz A, Pluta E, Rymaszewska A, Mozga W, Stefaniak F, Dobrzański P, Dzwonek K, Golab J, Golebiowski A, Olczak J.. (2019) Development of Dual Chitinase Inhibitors as Potential New Treatment for Respiratory System Diseases., 62 (15):[PMID:31291098][10.1021/acs.jmedchem.9b00681]
2.Koralewski R,Dymek B,Mazur M,Sklepkiewicz P,Olejniczak S,Czestkowski W,Matyszewski K,Andryianau G,Niedziejko P,Kowalski M,Gruza M,Borek B,Jedrzejczak K,Bartoszewicz A,Pluta E,Rymaszewska A,Kania M,Rejczak T,Piasecka S,Mlacki M,Mazurkiewicz M,Piotrowicz M,Salamon M,Zagozdzon A,Napiorkowska-Gromadzka A,Bartlomiejczak A,Mozga W,Dobrzański P,Dzwonek K,Golab J,Nowotny M,Olczak J,Golebiowski A. (2020) Discovery of OATD-01, a First-in-Class Chitinase Inhibitor as Potential New Therapeutics for Idiopathic Pulmonary Fibrosis., 63 (24):[PMID:33078933][10.1021/acs.jmedchem.0c01179]
