(2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-indol-6-yl)(4-methylpiperazin-1-yl)methanone

ID: ALA491137

Chembl Id: CHEMBL491137

PubChem CID: 44565145

Max Phase: Preclinical

Molecular Formula: C25H23FN4O

Molecular Weight: 414.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C25H23FN4O/c1-29-12-14-30(15-13-29)25(31)19-4-7-21-22(16-19)28-24(18-2-5-20(26)6-3-18)23(21)17-8-10-27-11-9-17/h2-11,16,28H,12-15H2,1H3

Standard InChI Key:  KXLRVOCBJCYVDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA491137

   (2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-indol-6-yl)(4-methylpiperazin-1-yl)methanone

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: 414.48

Molecular Weight (Monoisotopic): 414.1856

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 52.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: 6.85

CX LogP: 3.36

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.09

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