5-(4-((2R,5S)-5-(4-Chlorobenzyl)-2-(methoxymethyl)-morpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine

ID: ALA4755139

Chembl Id: CHEMBL4755139

PubChem CID: 126642003

Max Phase: Preclinical

Molecular Formula: C20H29ClN6O2

Molecular Weight: 420.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1

Standard InChI:  InChI=1S/C20H29ClN6O2/c1-28-13-18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20/h2-5,16-18H,6-13H2,1H3,(H3,22,23,24,25)/t17-,18+/m0/s1

Standard InChI Key:  CASGKNKGRHYUAE-ZWKOTPCHSA-N

Alternative Forms

1. Parent:

   

   ALA4755139

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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

Calculated Properties

Molecular Weight: 420.95

Molecular Weight (Monoisotopic): 420.2041

AlogP: 1.97

#Rotatable Bonds: 6

Polar Surface Area: 92.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: 7.81

CX LogP: 2.73

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.79

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]

Source

Source(1):

• Scientific Literature