(3-chloro-4-fluorophenyl)(4-(((3-(5-fluoro-1H-indol-3-yl)propyl)(methyl)amino)methyl)piperidin-1-yl)methanone

ID: ALA5218467

Chembl Id: CHEMBL5218467

PubChem CID: 168298420

Max Phase: Preclinical

Molecular Formula: C25H28ClF2N3O

Molecular Weight: 459.97

Names and Identifiers

Canonical SMILES:  CN(CCCc1c[nH]c2ccc(F)cc12)CC1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C25H28ClF2N3O/c1-30(10-2-3-19-15-29-24-7-5-20(27)14-21(19)24)16-17-8-11-31(12-9-17)25(32)18-4-6-23(28)22(26)13-18/h4-7,13-15,17,29H,2-3,8-12,16H2,1H3

Standard InChI Key:  ZPAOFJRZABPEGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218467

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 459.97

Molecular Weight (Monoisotopic): 459.1889

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 39.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 5.20

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.74

References

1. 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