(S)-4-(1-(5-Amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chlorobenzyl)thiomorpholine-1,1-Dioxide

ID: ALA4791640

Chembl Id: CHEMBL4791640

PubChem CID: 126642130

Max Phase: Preclinical

Molecular Formula: C18H25ClN6O2S

Molecular Weight: 424.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(N2CCC(N3CCS(=O)(=O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1

Standard InChI:  InChI=1S/C18H25ClN6O2S/c19-14-3-1-13(2-4-14)11-16-12-28(26,27)10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1

Standard InChI Key:  CCZUIJXVLDHFRC-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4791640

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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: 424.96

Molecular Weight (Monoisotopic): 424.1448

AlogP: 1.35

#Rotatable Bonds: 4

Polar Surface Area: 108.21

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: 4.04

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.43

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