Standard InChI: InChI=1S/C21H31ClN6O/c1-14(2)19-12-28(18(13-29-19)11-15-3-5-16(22)6-4-15)17-7-9-27(10-8-17)21-24-20(23)25-26-21/h3-6,14,17-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t18-,19+/m0/s1
Standard InChI Key: RQIIIUOZLYSBOY-RBUKOAKNSA-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: 418.97
Molecular Weight (Monoisotopic): 418.2248
AlogP: 2.98
#Rotatable Bonds: 5
Polar Surface Area: 83.30
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.43
CX Basic pKa: 8.24
CX LogP: 4.02
CX LogD: 3.12
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.78
Np Likeness Score: -0.65
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]
