ID: ALA3968658

Max Phase: Preclinical

Molecular Formula: C16H19NO5

Molecular Weight: 305.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](c2ccc(-c3ccccc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H19NO5/c18-8-12-13(19)14(20)15(21)16(22-12)11-7-6-10(17-11)9-4-2-1-3-5-9/h1-7,12-21H,8H2/t12-,13-,14+,15-,16+/m1/s1

Standard InChI Key:  ROSASTJVOMNUMC-LJIZCISZSA-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: 305.33

Molecular Weight (Monoisotopic): 305.1263

AlogP: 0.20

#Rotatable Bonds: 3

Polar Surface Area: 105.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa:

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: 0.84

References

1. Kantsadi AL, Bokor É, Kun S, Stravodimos GA, Chatzileontiadou DSM, Leonidas DD, Juhász-Tóth É, Szakács A, Batta G, Docsa T, Gergely P, Somsák L..  (2016)  Synthetic, enzyme kinetic, and protein crystallographic studies of C-β-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase.,  123  [PMID:27522507] [10.1016/j.ejmech.2016.06.049]

Source

Source(1):

• Scientific Literature