2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-3-(pyrimidin-4-yl)-1H-indole

ID: ALA522800

Chembl Id: CHEMBL522800

PubChem CID: 44564997

Max Phase: Preclinical

Molecular Formula: C24H23FN4

Molecular Weight: 386.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(c2ccc3c(-c4ccncn4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C24H23FN4/c1-29-12-9-16(10-13-29)18-4-7-20-22(14-18)28-24(17-2-5-19(25)6-3-17)23(20)21-8-11-26-15-27-21/h2-8,11,14-16,28H,9-10,12-13H2,1H3

Standard InChI Key:  PPFKDEGTPWMWRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA522800

   2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-3-(pyrimidin-4-yl)-1H-indole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.47

Molecular Weight (Monoisotopic): 386.1907

AlogP: 5.24

#Rotatable Bonds: 3

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa: 9.17

CX LogP: 4.38

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.70

References

1. Scribner A, Moore JA, Ouvry G, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2009)  Synthesis and biological activity of anticoccidial agents: 2,3-diarylindoles.,  19  (5): [PMID:19195883] [10.1016/j.bmcl.2009.01.001]

Source

Source(1):

• Scientific Literature