1-(6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-yl)azetidine-3-carboxylic acid

ID: ALA5202307

Chembl Id: CHEMBL5202307

PubChem CID: 168292417

Max Phase: Preclinical

Molecular Formula: C21H27N3O4

Molecular Weight: 385.46

Names and Identifiers

Canonical SMILES:  COc1cc2c(N3CC(C(=O)O)C3)ccnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C21H27N3O4/c1-27-19-11-16-17(12-20(19)28-10-4-9-23-7-2-3-8-23)22-6-5-18(16)24-13-15(14-24)21(25)26/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H,25,26)

Standard InChI Key:  XPTSAKZPLLRYFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202307

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.46

Molecular Weight (Monoisotopic): 385.2002

AlogP: 2.63

#Rotatable Bonds: 8

Polar Surface Area: 75.13

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.27

CX Basic pKa: 9.29

CX LogP: -0.50

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -0.91

References

1. Randazzo P, Sinisi R, Gornati D, Bertuolo S, Bencheva L, De Matteo M, Nibbio M, Monteagudo E, Turcano L, Bianconi V, Peruzzi G, Summa V, Bresciani A, Mozzetta C, Di Fabio R..  (2022)  Identification and in vitro characterization of a new series of potent and highly selective G9a inhibitors as novel anti-fibroadipogenic agents.,  72  [PMID:35718104] [10.1016/j.bmcl.2022.128858]

Source

Source(1):

• Scientific Literature