5-Bromo-2-(2-fluoro-4-pyridyl)-1,7-naphthyridin-8-amine

ID: ALA4471729

Chembl Id: CHEMBL4471729

PubChem CID: 146027031

Max Phase: Preclinical

Molecular Formula: C13H8BrFN4

Molecular Weight: 319.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Br)c2ccc(-c3ccnc(F)c3)nc12

Standard InChI:  InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)

Standard InChI Key:  KARJFNUGCLEZKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471729

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.14

Molecular Weight (Monoisotopic): 317.9916

AlogP: 3.18

#Rotatable Bonds: 1

Polar Surface Area: 64.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.27

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.04

References

1. Read J, Collie IT, Nguyen-McCarty M, Lucaj C, Robinson J, Conway L, Mukherjee J, McCall E, Donohoe G, Flavell E, Peciak K, Warwicker J, Dix C, Van den Hoven BG, Madin A, Brown DG, Moss S, Haggarty SJ, Brandon NJ, Bürli RW..  (2019)  Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase.,  29  (15): [PMID:31153805] [10.1016/j.bmcl.2019.05.032]

Source

Source(1):

• Scientific Literature