2-(4-(3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-1H-indol-6-yl)piperidin-1-yl)ethanol

ID: ALA489317

Chembl Id: CHEMBL489317

PubChem CID: 44564995

Max Phase: Preclinical

Molecular Formula: C25H26FN5O

Molecular Weight: 431.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc(C4CCN(CCO)CC4)ccc23)n1

Standard InChI:  InChI=1S/C25H26FN5O/c26-19-4-1-17(2-5-19)24-23(21-7-10-28-25(27)30-21)20-6-3-18(15-22(20)29-24)16-8-11-31(12-9-16)13-14-32/h1-7,10,15-16,29,32H,8-9,11-14H2,(H2,27,28,30)

Standard InChI Key:  LKPOYAXBCCYMBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA489317

   2-(4-(3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-1H-indol-6-yl)piperidin-1-yl)ethanol

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: 431.52

Molecular Weight (Monoisotopic): 431.2121

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 91.06

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 8.99

CX LogP: 3.54

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.63

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