((2R,5S)-4-(1-(5-Amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-chlorobenzyl)morpholin-2-yl)methanol

ID: ALA4789376

Chembl Id: CHEMBL4789376

PubChem CID: 155765737

Max Phase: Preclinical

Molecular Formula: C19H27ClN6O2

Molecular Weight: 406.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1

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

Alternative Forms

1. Parent:

   

   ALA4789376

   ---

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: 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: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

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]

Source

Source(1):

• Scientific Literature