7-(4-Fluoro-phenyl)-6-pyridin-4-yl-5H-pyrrolo[2,3-b]pyrazine

ID: ALA143307

Chembl Id: CHEMBL143307

Cas Number: 223743-49-5

PubChem CID: 11011717

Max Phase: Preclinical

Molecular Formula: C17H11FN4

Molecular Weight: 290.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2c(-c3ccncc3)[nH]c3nccnc23)cc1

Standard InChI:  InChI=1S/C17H11FN4/c18-13-3-1-11(2-4-13)14-15(12-5-7-19-8-6-12)22-17-16(14)20-9-10-21-17/h1-10H,(H,21,22)

Standard InChI Key:  LXTFKKVJJMDQNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA143307

   4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine

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: 290.30

Molecular Weight (Monoisotopic): 290.0968

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 5.09

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.91

References

1. Trejo A, Arzeno H, Browner M, Chanda S, Cheng S, Comer DD, Dalrymple SA, Dunten P, Lafargue J, Lovejoy B, Freire-Moar J, Lim J, Mcintosh J, Miller J, Papp E, Reuter D, Roberts R, Sanpablo F, Saunders J, Song K, Villasenor A, Warren SD, Welch M, Weller P, Whiteley PE, Zeng L, Goldstein DM..  (2003)  Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase.,  46  (22): [PMID:14561090] [10.1021/jm0301787]

2. Wilke KE, Fihn CA, Carlson EE..  (2018)  Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition.,  26  (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047]

Source

Source(1):

• Scientific Literature