(R)-4-(1-methyl-1H-indol-2-yl)-N2-(3-methylbutan-2-yl)-N6-(2-(pyridin-2-yl)ethyl)pyridine-2,6-dicarboxamide

ID: ALA2204367

Chembl Id: CHEMBL2204367

Cas Number: 1355594-85-2

PubChem CID: 56950508

Max Phase: Preclinical

Molecular Formula: C28H31N5O2

Molecular Weight: 469.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3n2C)cc(C(=O)NCCc2ccccn2)n1

Standard InChI:  InChI=1S/C28H31N5O2/c1-18(2)19(3)31-28(35)24-16-21(26-17-20-9-5-6-11-25(20)33(26)4)15-23(32-24)27(34)30-14-12-22-10-7-8-13-29-22/h5-11,13,15-19H,12,14H2,1-4H3,(H,30,34)(H,31,35)/t19-/m1/s1

Standard InChI Key:  NQCIABFWMPKOJV-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA2204367

   Stat6-IN-2

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: 469.59

Molecular Weight (Monoisotopic): 469.2478

AlogP: 4.38

#Rotatable Bonds: 8

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.15

References

1. Zhou L, Kawate T, Liu X, Kim YB, Zhao Y, Feng G, Banerji J, Nash H, Whitehurst C, Jindal S, Siddiqui A, Seed B, Wolfe JL..  (2012)  STAT6 phosphorylation inhibitors block eotaxin-3 secretion in bronchial epithelial cells.,  20  (2): [PMID:22217933] [10.1016/j.bmc.2011.12.006]

Source

Source(1):

• Scientific Literature