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

ID: ALA4533362

PubChem CID: 155547451

Max Phase: Preclinical

Molecular Formula: C32H37FN4O3

Molecular Weight: 544.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(F)cc56)C4)c2=O)CCCC3)cc1

Standard InChI:  InChI=1S/C32H37FN4O3/c1-40-25-12-9-22(10-13-25)30-29-8-2-3-17-36(29)32(39)37(31(30)38)18-5-4-15-35-16-6-7-23(21-35)27-20-34-28-14-11-24(33)19-26(27)28/h9-14,19-20,23,34H,2-8,15-18,21H2,1H3

Standard InChI Key:  GPXRAYFROADIDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533362

   ---

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: 544.67

Molecular Weight (Monoisotopic): 544.2850

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 72.26

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 4.98

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.02

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