(S)-3-(4-(3-(4-chlorobenzyl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)piperidin-1-yl)-1H-1,2,4-triazol-5-amine

ID: ALA4640857

Chembl Id: CHEMBL4640857

PubChem CID: 126642082

Max Phase: Preclinical

Molecular Formula: C23H27ClN6O

Molecular Weight: 438.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1

Standard InChI:  InChI=1S/C23H27ClN6O/c24-18-7-5-16(6-8-18)13-20-15-31-21-4-2-1-3-17(21)14-30(20)19-9-11-29(12-10-19)23-26-22(25)27-28-23/h1-8,19-20H,9-15H2,(H3,25,26,27,28)/t20-/m0/s1

Standard InChI Key:  TYNJYIOCKJBQLY-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4640857

   ---

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: 438.96

Molecular Weight (Monoisotopic): 438.1935

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 83.30

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: 8.76

CX LogP: 4.33

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.92

References

1. Andryianau G, Kowalski M, Piotrowicz MC, Rajkiewicz AA, Dymek B, Sklepkiewicz PL, Pluta E, Stefaniak F, Czestkowski W, Olejniczak S, Mazur M, Niedziejko P, Koralewski R, Matyszewski K, Gruza M, Zagozdzon A, Salamon M, Rymaszewska A, Welzer M, Dzwonek K, Golab J, Olczak J, Bartoszewicz A, Golebiowski A..  (2020)  Benzoxazepine-Derived Selective, Orally Bioavailable Inhibitor of Human Acidic Mammalian Chitinase.,  11  (6): [PMID:32551005] [10.1021/acsmedchemlett.0c00092]

2. 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