ID: ALA3125142

Max Phase: Preclinical

Molecular Formula: C16H18F3N3O6

Molecular Weight: 405.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O

Standard InChI:  InChI=1S/C16H18F3N3O6/c1-3-27-15(26)11-12(14(25)13(24)8(2)23)22(21-20-11)9-4-6-10(7-5-9)28-16(17,18)19/h4-8,13-14,23-25H,3H2,1-2H3/t8-,13-,14-/m0/s1

Standard InChI Key:  RZOOSYBMILQOFM-YZMDESFKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 405.33

Molecular Weight (Monoisotopic): 405.1148

AlogP: 1.12

#Rotatable Bonds: 7

Polar Surface Area: 126.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.08

References

1. Putapatri SR, Kanwal A, Banerjee SK, Kantevari S..  (2014)  Synthesis of novel l-rhamnose derived acyclic C-nucleosides with substituted 1,2,3-triazole core as potent sodium-glucose co-transporter (SGLT) inhibitors.,  24  (6): [PMID:24556379] [10.1016/j.bmcl.2014.01.077]

Source

Source(1):

• Scientific Literature