[4-[[3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]-2-pyridyl]carbamoyloxymethyl]phenyl]boronic acid

ID: ALA5277922

Max Phase: Preclinical

Molecular Formula: C29H29BCl2FN5O5

Molecular Weight: 628.30

Names and Identifiers

Canonical SMILES:  C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)OCc1ccc(B(O)O)cc1)c1c(Cl)ccc(F)c1Cl

Standard InChI:  InChI=1S/C29H29BCl2FN5O5/c1-17(26-23(31)6-7-24(33)27(26)32)43-25-12-19(20-14-36-38(15-20)22-8-10-34-11-9-22)13-35-28(25)37-29(39)42-16-18-2-4-21(5-3-18)30(40)41/h2-7,12-15,17,22,34,40-41H,8-11,16H2,1H3,(H,35,37,39)/t17-/m1/s1

Standard InChI Key:  XIDQHQDOVAVPEC-QGZVFWFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277922

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.30

Molecular Weight (Monoisotopic): 627.1623

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. Maslah H, Skarbek C, Pethe S, Labruère R..  (2020)  Anticancer boron-containing prodrugs responsive to oxidative stress from the tumor microenvironment.,  207  [PMID:32858470] [10.1016/j.ejmech.2020.112670]

Source

Source(1):

• Scientific Literature