ID: ALA4752053

Max Phase: Preclinical

Molecular Formula: C18H24N2O6

Molecular Weight: 364.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C)c1

Standard InChI:  InChI=1S/C18H24N2O6/c1-9-4-3-5-11(6-9)7-12-10(2)19-20-17(12)26-18-16(24)15(23)14(22)13(8-21)25-18/h3-6,13-16,18,21-24H,7-8H2,1-2H3,(H,19,20)/t13-,14-,15+,16-,18+/m1/s1

Standard InChI Key:  UAXACTDVVIZWHB-QFXBJFAPSA-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: 364.40

Molecular Weight (Monoisotopic): 364.1634

AlogP: -0.20

#Rotatable Bonds: 5

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: 1.69

CX LogP: 1.11

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: 0.62

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