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

ID: ALA4764430

Chembl Id: CHEMBL4764430

PubChem CID: 126641892

Max Phase: Preclinical

Molecular Formula: C21H31ClN6O2

Molecular Weight: 434.97

Molecule Type: Unknown

Names and Identifiers

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

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

Alternative Forms

1. Parent:

   

   ALA4764430

   ---

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: 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: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

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]

Source

Source(1):

• Scientific Literature