ID: ALA3125154

Max Phase: Preclinical

Molecular Formula: C17H23N3O7

Molecular Weight: 381.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1nnn(-c2cc(OC)ccc2OC)c1[C@H](O)[C@@H](O)[C@H](C)O

Standard InChI:  InChI=1S/C17H23N3O7/c1-5-27-17(24)13-14(16(23)15(22)9(2)21)20(19-18-13)11-8-10(25-3)6-7-12(11)26-4/h6-9,15-16,21-23H,5H2,1-4H3/t9-,15-,16-/m0/s1

Standard InChI Key:  IKGISHGTYWZNBZ-RWJJJZRFSA-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: 381.39

Molecular Weight (Monoisotopic): 381.1536

AlogP: 0.24

#Rotatable Bonds: 8

Polar Surface Area: 136.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.75

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