2-(4-fluorophenyl)-6-(1-methylazetidin-3-yl)-3-(pyridin-4-yl)-1H-indole

ID: ALA491505

Chembl Id: CHEMBL491505

PubChem CID: 44565096

Max Phase: Preclinical

Molecular Formula: C23H20FN3

Molecular Weight: 357.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)C1

Standard InChI:  InChI=1S/C23H20FN3/c1-27-13-18(14-27)17-4-7-20-21(12-17)26-23(16-2-5-19(24)6-3-16)22(20)15-8-10-25-11-9-15/h2-12,18,26H,13-14H2,1H3

Standard InChI Key:  LCKAEEZYJHPUIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA491505

   2-(4-fluorophenyl)-6-(1-methylazetidin-3-yl)-3-(pyridin-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: 357.43

Molecular Weight (Monoisotopic): 357.1641

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 31.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 3.93

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.36

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