5-fluoro-3-(1-(2-((5-fluoro-[1,1'-biphenyl]-2-yl)oxy)ethyl)piperidin-4-yl)-1H-indole

ID: ALA4444213

Chembl Id: CHEMBL4444213

PubChem CID: 155517162

Max Phase: Preclinical

Molecular Formula: C27H26F2N2O

Molecular Weight: 432.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C27H26F2N2O/c28-21-6-8-26-24(17-21)25(18-30-26)20-10-12-31(13-11-20)14-15-32-27-9-7-22(29)16-23(27)19-4-2-1-3-5-19/h1-9,16-18,20,30H,10-15H2

Standard InChI Key:  VVBNOHKTIYSUDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444213

   ---

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: 432.51

Molecular Weight (Monoisotopic): 432.2013

AlogP: 6.37

#Rotatable Bonds: 6

Polar Surface Area: 28.26

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: 9.13

CX LogP: 6.14

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.97

References

1. Wang WT, Qian H, Wu JW, Chen XW, Li JQ..  (2019)  Synthesis and antidepressant-like activity of novel alkoxy-piperidine derivatives targeting SSRI/5-HT1A/5-HT7.,  29  (24): [PMID:31699607] [10.1016/j.bmcl.2019.126769]

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