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

ID: ALA522092

Chembl Id: CHEMBL522092

PubChem CID: 44564996

Max Phase: Preclinical

Molecular Formula: C23H21FN4

Molecular Weight: 372.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2[nH]c3cc(C4CCNCC4)ccc3c2-c2ccncn2)cc1

Standard InChI:  InChI=1S/C23H21FN4/c24-18-4-1-16(2-5-18)23-22(20-9-12-26-14-27-20)19-6-3-17(13-21(19)28-23)15-7-10-25-11-8-15/h1-6,9,12-15,25,28H,7-8,10-11H2

Standard InChI Key:  PPLHRBRFFFHVTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA522092

   2-(4-fluorophenyl)-6-(piperidin-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: 372.45

Molecular Weight (Monoisotopic): 372.1750

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.89

CX Basic pKa: 10.05

CX LogP: 4.00

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.49

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