3-(1,1-dimethylethyl)-4-((5-((4R)-4-ethyl-2,5-dioxo-1-imidazolidinyl)-2-pyridinyl)oxy)benzonitrile

ID: ALA4087556

Chembl Id: CHEMBL4087556

PubChem CID: 53241308

Max Phase: Preclinical

Molecular Formula: C21H22N4O3

Molecular Weight: 378.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)cc3C(C)(C)C)nc2)C1=O

Standard InChI:  InChI=1S/C21H22N4O3/c1-5-16-19(26)25(20(27)24-16)14-7-9-18(23-12-14)28-17-8-6-13(11-22)10-15(17)21(2,3)4/h6-10,12,16H,5H2,1-4H3,(H,24,27)/t16-/m1/s1

Standard InChI Key:  ZDBJBLOEPMEJRH-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA4087556

   3-tert-butyl-4-[5-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]pyridin-2-yl]oxybenzonitrile

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: 378.43

Molecular Weight (Monoisotopic): 378.1692

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.73

CX Basic pKa: 1.66

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -1.21

References

1.  (2011)  Imidazolidinedione derivatives, 

Source

Source(1):

• Patent Bioactivity Data