Standard InChI: InChI=1S/C19H27ClN6O2/c20-14-3-1-13(2-4-14)9-16-12-28-17(11-27)10-26(16)15-5-7-25(8-6-15)19-22-18(21)23-24-19/h1-4,15-17,27H,5-12H2,(H3,21,22,23,24)/t16-,17+/m0/s1
Standard InChI Key: NFCCGJZRWCEETB-DLBZAZTESA-N
Associated Targets(Human)
Chitinase 1 199 Activities
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Acidic mammalian chitinase 191 Activities
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HERG 29587 Activities
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Dopamine transporter 10535 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: 406.92
Molecular Weight (Monoisotopic): 406.1884
AlogP: 1.31
#Rotatable Bonds: 5
Polar Surface Area: 103.53
Molecular Species: NEUTRAL
HBA: 7
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.40
CX Basic pKa: 7.46
CX LogP: 2.09
CX LogD: 1.76
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.69
Np Likeness Score: -0.68
References
1.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]
