Standard InChI: InChI=1S/C22H33ClN6O/c1-15(2)11-20-13-29(19(14-30-20)12-16-3-5-17(23)6-4-16)18-7-9-28(10-8-18)22-25-21(24)26-27-22/h3-6,15,18-20H,7-14H2,1-2H3,(H3,24,25,26,27)/t19-,20-/m0/s1
Standard InChI Key: JUBVZHROMXPRJA-PMACEKPBSA-N
Associated Targets(Human)
Chitinase 1 199 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Acidic mammalian chitinase 191 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HERG 29587 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dopamine transporter 10535 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Chitotriosidase-1 98 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Acidic mammalian chitinase 100 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 433.00
Molecular Weight (Monoisotopic): 432.2404
AlogP: 3.37
#Rotatable Bonds: 6
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: 8.14
CX LogP: 4.39
CX LogD: 3.58
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.73
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]
