ID: ALA3330844

Max Phase: Preclinical

Molecular Formula: C13H17N4NaO7

Molecular Weight: 342.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CC1.[Na+]

Standard InChI:  InChI=1S/C13H18N4O7.Na/c14-17-16-6-3-8(13(22)23)24-11(10(20)7(19)4-18)9(6)15-12(21)5-1-2-5;/h3,5-7,9-11,18-20H,1-2,4H2,(H,15,21)(H,22,23);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1

Standard InChI Key:  LEOILVBKVRHNCY-WWIZLJSCSA-M

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: 342.31

Molecular Weight (Monoisotopic): 342.1175

AlogP: -1.36

#Rotatable Bonds: 7

Polar Surface Area: 185.08

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: -2.09

CX LogD: -5.65

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.21

Np Likeness Score: 0.81

References

1. El-Deeb IM, Guillon P, Winger M, Eveno T, Haselhorst T, Dyason JC, von Itzstein M..  (2014)  Exploring human parainfluenza virus type-1 hemagglutinin-neuraminidase as a target for inhibitor discovery.,  57  (18): [PMID:25198831] [10.1021/jm500759v]

Source

Source(1):

• Scientific Literature