5-Fluoro-3-(3-(4-(5-fluoro-[1,1'-biphenyl]-2-yl)piperazin-1-yl)propyl)-1H-indole

ID: ALA4289783

Chembl Id: CHEMBL4289783

PubChem CID: 145987771

Max Phase: Preclinical

Molecular Formula: C27H27F2N3

Molecular Weight: 431.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C27H27F2N3/c28-22-8-10-26-24(17-22)21(19-30-26)7-4-12-31-13-15-32(16-14-31)27-11-9-23(29)18-25(27)20-5-2-1-3-6-20/h1-3,5-6,8-11,17-19,30H,4,7,12-16H2

Standard InChI Key:  GPVZPQVIHIFYGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289783

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.53

Molecular Weight (Monoisotopic): 431.2173

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 22.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 6.42

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.99

References

1. Gu ZS, Zhou AN, Xiao Y, Zhang QW, Li JQ..  (2018)  Synthesis and antidepressant-like activity of novel aralkyl piperazine derivatives targeting SSRI/5-HT1A/5-HT7.,  144  [PMID:29291438] [10.1016/j.ejmech.2017.12.063]

2. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F..  (2022)  Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT_1A.,  76  [PMID:36202190] [10.1016/j.bmcl.2022.129006]

Source

Source(1):

• Scientific Literature