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

ID: ALA5220371

Chembl Id: CHEMBL5220371

PubChem CID: 168298375

Max Phase: Preclinical

Molecular Formula: C24H26ClF2N3O

Molecular Weight: 445.94

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCCCc2c[nH]c3ccc(F)cc23)CC1

Standard InChI:  InChI=1S/C24H26ClF2N3O/c25-21-12-17(3-5-22(21)27)24(31)30-10-7-16(8-11-30)14-28-9-1-2-18-15-29-23-6-4-19(26)13-20(18)23/h3-6,12-13,15-16,28-29H,1-2,7-11,14H2

Standard InChI Key:  GHTQLAJAELADED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220371

   ---

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: 445.94

Molecular Weight (Monoisotopic): 445.1732

AlogP: 5.17

#Rotatable Bonds: 7

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.31

CX LogP: 4.82

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.44

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