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

ID: ALA4764679

Chembl Id: CHEMBL4764679

PubChem CID: 135339817

Max Phase: Preclinical

Molecular Formula: C25H28FN3O3

Molecular Weight: 437.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O

Standard InChI:  InChI=1S/C25H28FN3O3/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/h3-6,15-16,18H,2,7-14H2,1H3

Standard InChI Key:  RDGPIFCCGRDXMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764679

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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: 437.52

Molecular Weight (Monoisotopic): 437.2115

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 58.81

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 3.16

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.05

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