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

ID: ALA491138

Chembl Id: CHEMBL491138

PubChem CID: 44565147

Max Phase: Preclinical

Molecular Formula: C24H24FN5

Molecular Weight: 401.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(c2ccc3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C24H24FN5/c1-30-12-9-15(10-13-30)17-4-7-19-21(14-17)28-23(16-2-5-18(25)6-3-16)22(19)20-8-11-27-24(26)29-20/h2-8,11,14-15,28H,9-10,12-13H2,1H3,(H2,26,27,29)

Standard InChI Key:  CKQLSZGDNOQAGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA491138

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

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: 401.49

Molecular Weight (Monoisotopic): 401.2016

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 70.83

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 9.17

CX LogP: 4.23

CX LogD: 2.46

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.53

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