Standard InChI: InChI=1S/C21H31ClN6O2/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26)/t17-,18+/m0/s1
Standard InChI Key: MVRGNYALCRXIME-ZWKOTPCHSA-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: 434.97
Molecular Weight (Monoisotopic): 434.2197
AlogP: 2.09
#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: 13.37
CX Basic pKa: 7.86
CX LogP: 2.79
CX LogD: 2.19
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.66
Np Likeness Score: -0.35
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]
