(Z)-2-((5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)(hydroxy)methyl)-3-(dimethylamino)-3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)oxy)acrylonitrile

ID: ALA4776512

PubChem CID: 148632869

Max Phase: Preclinical

Molecular Formula: C37H43BN6O5

Molecular Weight: 662.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1

Standard InChI:  InChI=1S/C37H43BN6O5/c1-36(2)37(3,4)49-38(48-36)24-14-12-23(13-15-24)22-46-35(43(5)6)27(20-39)32(45)29-16-17-30(47-29)34-42-28-21-41-33-26(18-19-40-33)31(28)44(34)25-10-8-7-9-11-25/h12-19,21,25,32,45H,7-11,22H2,1-6H3,(H,40,41)/b35-27-

Standard InChI Key:  NIMMQTOXCKHRNO-LSWMGQQCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776512

   ---

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: 662.60

Molecular Weight (Monoisotopic): 662.3388

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Bao Q,Zhang L,Wang N,Gabet B,Yang W,Gao X,You Q,Jiang Z.  (2020)  Hydrogen Peroxide Inducible JAK3 Covalent Inhibitor: Prodrug for the Treatment of RA with Enhanced Safety Profile.,  11  (11): [PMID:33214827] [10.1021/acsmedchemlett.0c00323]

Source

Source(1):

• Scientific Literature