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

ID: ALA4758850

Chembl Id: CHEMBL4758850

PubChem CID: 126641990

Max Phase: Preclinical

Molecular Formula: C18H24ClN7O

Molecular Weight: 389.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(N2CCC(N3CCNC(=O)[C@@H]3Cc3ccc(Cl)cc3)CC2)n1

Standard InChI:  InChI=1S/C18H24ClN7O/c19-13-3-1-12(2-4-13)11-15-16(27)21-7-10-26(15)14-5-8-25(9-6-14)18-22-17(20)23-24-18/h1-4,14-15H,5-11H2,(H,21,27)(H3,20,22,23,24)/t15-/m0/s1

Standard InChI Key:  AYTRORKWARLPMC-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4758850

   ---

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: 389.89

Molecular Weight (Monoisotopic): 389.1731

AlogP: 1.05

#Rotatable Bonds: 4

Polar Surface Area: 103.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: 6.81

CX LogP: 1.81

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.92

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