7-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-2-methylisoquinolin-1(2H)-one

ID: ALA4743324

Chembl Id: CHEMBL4743324

PubChem CID: 154956306

Max Phase: Preclinical

Molecular Formula: C25H26FN3O3

Molecular Weight: 435.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O

Standard InChI:  InChI=1S/C25H26FN3O3/c1-28-11-7-17-3-5-20(16-22(17)25(28)30)31-14-2-10-29-12-8-18(9-13-29)24-21-6-4-19(26)15-23(21)32-27-24/h3-7,11,15-16,18H,2,8-10,12-14H2,1H3

Standard InChI Key:  XJPFLUQFOAAHFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743324

   ---

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: 435.50

Molecular Weight (Monoisotopic): 435.1958

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 60.50

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.66

CX LogP: 3.40

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.19

References

1. Jin J,Zhang K,Dou F,Hao C,Zhang Y,Cao X,Gao L,Xiong J,Liu X,Liu BF,Zhang G,Chen Y.  (2020)  Isoquinolinone derivatives as potent CNS multi-receptor D/5-HT/5-HT/5-HT/5-HT agents: Synthesis and pharmacological evaluation.,  207  [PMID:32877805] [10.1016/j.ejmech.2020.112709]

Source

Source(1):

• Scientific Literature