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

ID: ALA5219284

Chembl Id: CHEMBL5219284

PubChem CID: 168299796

Max Phase: Preclinical

Molecular Formula: C27H32ClF2N3O

Molecular Weight: 488.02

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32ClF2N3O/c1-2-11-32(12-3-4-21-17-31-26-8-6-22(29)16-23(21)26)18-19-9-13-33(14-10-19)27(34)20-5-7-25(30)24(28)15-20/h5-8,15-17,19,31H,2-4,9-14,18H2,1H3

Standard InChI Key:  QGIPVLYGQJLPDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219284

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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: 488.02

Molecular Weight (Monoisotopic): 487.2202

AlogP: 6.30

#Rotatable Bonds: 9

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: 10.61

CX LogP: 6.08

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.75

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