N-benzyl-6-methoxy-3-methyl-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-2-amine

ID: ALA5185925

Chembl Id: CHEMBL5185925

PubChem CID: 168280240

Max Phase: Preclinical

Molecular Formula: C25H31N3O2

Molecular Weight: 405.54

Names and Identifiers

Canonical SMILES:  COc1cc2cc(C)c(NCc3ccccc3)nc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C25H31N3O2/c1-19-15-21-16-23(29-2)24(30-14-8-13-28-11-6-7-12-28)17-22(21)27-25(19)26-18-20-9-4-3-5-10-20/h3-5,9-10,15-17H,6-8,11-14,18H2,1-2H3,(H,26,27)

Standard InChI Key:  RKABCGHZIDEUNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185925

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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: 405.54

Molecular Weight (Monoisotopic): 405.2416

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 46.62

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 4.61

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.09

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