ID: ALA2041081

Max Phase: Preclinical

Molecular Formula: C10H13ClN2O7

Molecular Weight: 308.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl

Standard InChI:  InChI=1S/C10H13ClN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5-,6+,7-,9-/m1/s1

Standard InChI Key:  NONSBAHWXCNSII-XSEHCYKFSA-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: 308.67

Molecular Weight (Monoisotopic): 308.0411

AlogP: -2.84

#Rotatable Bonds: 2

Polar Surface Area: 145.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.37

CX Basic pKa:

CX LogP: -2.38

CX LogD: -2.43

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: 1.09

References

1. Kantsadi AL, Manta S, Psarra AM, Dimopoulou A, Kiritsis C, Parmenopoulou V, Skamnaki VT, Zoumpoulakis P, Zographos SE, Leonidas DD, Komiotis D..  (2012)  The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: synthesis, biochemical and biological assessment.,  54  [PMID:22770609] [10.1016/j.ejmech.2012.06.029]

Source

Source(1):

• Scientific Literature