1-Ethyl-4-(4-isopropoxybenzyl)-5-methyl-1H-pyrazol-3-yl beta-D-glucopyranoside

ID: ALA4786882

PubChem CID: 9824332

Max Phase: Preclinical

Molecular Formula: C22H32N2O7

Molecular Weight: 436.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC(C)C)cc2)c1C

Standard InChI:  InChI=1S/C22H32N2O7/c1-5-24-13(4)16(10-14-6-8-15(9-7-14)29-12(2)3)21(23-24)31-22-20(28)19(27)18(26)17(11-25)30-22/h6-9,12,17-20,22,25-28H,5,10-11H2,1-4H3/t17-,18-,19+,20-,22+/m1/s1

Standard InChI Key:  LYUBJYPLHJGTOJ-JPVHLGFFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4786882

   (2S,3R,4S,5S,6R)-2-[1-ethyl-5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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: 436.51

Molecular Weight (Monoisotopic): 436.2210

AlogP: 0.77

#Rotatable Bonds: 8

Polar Surface Area: 126.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: 1.18

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: 0.22

References

1. Shimizu K,Fujikura H,Fushimi N,Nishimura T,Tatani K,Katsuno K,Fujimori Y,Watanabe S,Hiratochi M,Nakabayashi T,Kamada N,Arakawa K,Hikawa H,Azumaya I,Isaji M.  (2021)  Discovery of remogliflozin etabonate: A potent and highly selective SGLT2 inhibitor.,  34  [PMID:33581390] [10.1016/j.bmc.2021.116033]

Source

Source(1):

• Scientific Literature