3-((benzyl(ethyl)amino)(4-((tetrahydrofuran-2-yl)methyl)-4H-1,2,4-triazol-3-yl)methyl)-5,7-dimethylquinolin-2(1H)-one

ID: ALA5289033

Max Phase: Preclinical

Molecular Formula: C28H33N5O2

Molecular Weight: 471.61

Names and Identifiers

Canonical SMILES:  CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nncn1CC1CCCO1

Standard InChI:  InChI=1S/C28H33N5O2/c1-4-32(16-21-9-6-5-7-10-21)26(27-31-29-18-33(27)17-22-11-8-12-35-22)24-15-23-20(3)13-19(2)14-25(23)30-28(24)34/h5-7,9-10,13-15,18,22,26H,4,8,11-12,16-17H2,1-3H3,(H,30,34)

Standard InChI Key:  PJNFTAQSCIBBHO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 31 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289033

   ---

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: 471.61

Molecular Weight (Monoisotopic): 471.2634

AlogP: 4.53

#Rotatable Bonds: 8

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: 6.11

CX LogP: 4.10

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.39

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature