N-(3-(benzylcarbamoyl)-1-methyl-1H-pyrazol-4-yl)-2'-(cyclopropylmethylamino)-2,4'-bipyridine-6-carboxamide

ID: ALA4559539

PubChem CID: 155558108

Max Phase: Preclinical

Molecular Formula: C27H27N7O2

Molecular Weight: 481.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccccc2)n1

Standard InChI:  InChI=1S/C27H27N7O2/c1-34-17-23(25(33-34)27(36)30-16-18-6-3-2-4-7-18)32-26(35)22-9-5-8-21(31-22)20-12-13-28-24(14-20)29-15-19-10-11-19/h2-9,12-14,17,19H,10-11,15-16H2,1H3,(H,28,29)(H,30,36)(H,32,35)

Standard InChI Key:  GSFBXBSFIZFBSP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4559539

   ---

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: 481.56

Molecular Weight (Monoisotopic): 481.2226

AlogP: 3.88

#Rotatable Bonds: 9

Polar Surface Area: 113.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.04

CX Basic pKa: 5.66

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.57

References

1. Hanisak J, Seganish WM, McElroy WT, Tang H, Zhang R, Tsui HC, Fischmann T, Tulshian D, Tata J, Sondey C, Devito K, Fossetta J, Garlisi CG, Lundell D, Niu X..  (2016)  Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.,  26  (17): [PMID:27476420] [10.1016/j.bmcl.2016.07.048]

Source

Source(1):

• Scientific Literature