ID: ALA3125153

Max Phase: Preclinical

Molecular Formula: C21H23N3O5

Molecular Weight: 397.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O

Standard InChI:  InChI=1S/C21H23N3O5/c1-3-29-21(28)17-18(20(27)19(26)13(2)25)24(23-22-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,19-20,25-27H,3H2,1-2H3/t13-,19-,20-/m0/s1

Standard InChI Key:  CTWKBKNDVAACMM-MRFFXTKBSA-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: 397.43

Molecular Weight (Monoisotopic): 397.1638

AlogP: 1.89

#Rotatable Bonds: 7

Polar Surface Area: 117.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.82

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