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

ID: ALA4794014

Chembl Id: CHEMBL4794014

PubChem CID: 126641960

Max Phase: Preclinical

Molecular Formula: C21H31ClN6O

Molecular Weight: 418.97

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H31ClN6O/c1-14(2)19-12-28(18(13-29-19)11-15-3-5-16(22)6-4-15)17-7-9-27(10-8-17)21-24-20(23)25-26-21/h3-6,14,17-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t18-,19+/m0/s1

Standard InChI Key:  RQIIIUOZLYSBOY-RBUKOAKNSA-N

Alternative Forms

1. Parent:

   

   ALA4794014

   ---

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: 418.97

Molecular Weight (Monoisotopic): 418.2248

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 83.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: 8.24

CX LogP: 4.02

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -0.65

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