ID: ALA2430316

Max Phase: Preclinical

Molecular Formula: C18H24N2O5

Molecular Weight: 348.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(Cc2cnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1

Standard InChI:  InChI=1S/C18H24N2O5/c1-2-11-3-5-12(6-4-11)7-13-8-19-20(9-13)18-17(24)16(23)15(22)14(10-21)25-18/h3-6,8-9,14-18,21-24H,2,7,10H2,1H3/t14-,15-,16+,17-,18-/m1/s1

Standard InChI Key:  NRZGGLCWWTUGJQ-UYTYNIKBSA-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: 348.40

Molecular Weight (Monoisotopic): 348.1685

AlogP: 0.01

#Rotatable Bonds: 5

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa: 2.06

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: 0.46

References

1. Yamamoto Y, Kawanishi E, Koga Y, Sakamaki S, Sakamoto T, Ueta K, Matsushita Y, Kuriyama C, Tsuda-Tsukimoto M, Nomura S..  (2013)  N-Glucosides as human sodium-dependent glucose cotransporter 2 (hSGLT2) inhibitors.,  23  (20): [PMID:23999047] [10.1016/j.bmcl.2013.08.042]

Source

Source(1):

• Scientific Literature