2-[4-[3-(1H-indol-3-yl)-1-piperidyl]butyl]-4-phenyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

ID: ALA4476164

PubChem CID: 155538236

Max Phase: Preclinical

Molecular Formula: C31H36N4O2

Molecular Weight: 496.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2

Standard InChI:  InChI=1S/C31H36N4O2/c36-30-29(23-11-2-1-3-12-23)28-16-6-7-19-34(28)31(37)35(30)20-9-8-17-33-18-10-13-24(22-33)26-21-32-27-15-5-4-14-25(26)27/h1-5,11-12,14-15,21,24,32H,6-10,13,16-20,22H2

Standard InChI Key:  DSIMOSUKRNEDEJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476164

   ---

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: 496.66

Molecular Weight (Monoisotopic): 496.2838

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 63.03

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.01

CX LogP: 5.00

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.80

References

1. Ślifirski G, Król M, Kleps J, Podsadni P, Belka M, Bączek T, Siwek A, Stachowicz K, Szewczyk B, Nowak G, Bojarski A, Kozioł AE, Turło J, Herold F..  (2019)  Synthesis of new 5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine derivatives with rigidized tryptamine moiety as potential SSRI and 5-HT_1A receptor ligands.,  180  [PMID:31325785] [10.1016/j.ejmech.2019.07.027]

Source

Source(1):

• Scientific Literature