2-(2-(4-chlorophenyl)azetidin-1-yl)-2-(4-cyanophenyl)acetamide

ID: ALA4797205

Chembl Id: CHEMBL4797205

PubChem CID: 75430881

Max Phase: Preclinical

Molecular Formula: C18H16ClN3O

Molecular Weight: 325.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C18H16ClN3O/c19-15-7-5-13(6-8-15)16-9-10-22(16)17(18(21)23)14-3-1-12(11-20)2-4-14/h1-8,16-17H,9-10H2,(H2,21,23)

Standard InChI Key:  HJVJIZUPAQKKKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797205

   2-[2-(4-Chlorophenyl)azetidin-1-yl]-2-(4-cyanophenyl)acetamide

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: 325.80

Molecular Weight (Monoisotopic): 325.0982

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 70.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -1.20

References

1. Ferreira de Freitas R,Liu Y,Szewczyk MM,Mehta N,Li F,McLeod D,Zepeda-Velázquez C,Dilworth D,Hanley RP,Gibson E,Brown PJ,Al-Awar R,James LI,Arrowsmith CH,Barsyte-Lovejoy D,Min J,Vedadi M,Schapira M,Allali-Hassani A.  (2021)  Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.,  64  (3.0): [PMID:33522809] [10.1021/acs.jmedchem.0c01768]

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL