3-(4-(3-(5-fluoro-1H-indol-3-yl)propyl)piperazin-1-yl)benzo[d]isothiazole

ID: ALA4476294

PubChem CID: 141745657

Max Phase: Preclinical

Molecular Formula: C22H23FN4S

Molecular Weight: 394.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc2[nH]cc(CCCN3CCN(c4nsc5ccccc45)CC3)c2c1

Standard InChI:  InChI=1S/C22H23FN4S/c23-17-7-8-20-19(14-17)16(15-24-20)4-3-9-26-10-12-27(13-11-26)22-18-5-1-2-6-21(18)28-25-22/h1-2,5-8,14-15,24H,3-4,9-13H2

Standard InChI Key:  JEVQGJKCQNMIHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.1274   -8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354   -8.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422   -7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5471   -8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3236   -7.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5716   -6.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3699   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   -5.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162   -5.5323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9626   -6.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7578   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -5.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4604   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8069   -5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4154   -5.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1222   -5.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1377   -4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9488   -4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265   -3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0943   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8057   -3.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476294

   ---

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: 394.52

Molecular Weight (Monoisotopic): 394.1627

AlogP: 4.67

#Rotatable Bonds: 5

Polar Surface Area: 35.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.22

CX LogP: 5.29

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.63

References

1. Gu ZS, Wang WT, Qian H, Zhou AN, Sun HB, Zhang QW, Li JQ..  (2019)  Synthesis and antidepressant effect of novel aralkyl piperazine and piperidine derivatives targeting SSRI/5-HT1A/5-HT7.,  29  (23): [PMID:31627993] [10.1016/j.bmcl.2019.126703]

Source

Source(1):

• Scientific Literature