ID: ALA4791676

Max Phase: Preclinical

Molecular Formula: C19H26N2O6

Molecular Weight: 378.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCCc1ccccc1

Standard InChI:  InChI=1S/C19H26N2O6/c1-11-13(9-5-8-12-6-3-2-4-7-12)18(21-20-11)27-19-17(25)16(24)15(23)14(10-22)26-19/h2-4,6-7,14-17,19,22-25H,5,8-10H2,1H3,(H,20,21)/t14-,15-,16+,17-,19+/m1/s1

Standard InChI Key:  MIJVOGQOZMHISC-ILYVXUQDSA-N

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

Properties

Molecular Weight: 378.43

Molecular Weight (Monoisotopic): 378.1791

AlogP: 0.07

#Rotatable Bonds: 7

Polar Surface Area: 128.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 1.72

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: 0.81

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