sodium(2R,3R,4S)-4-azido-3-(3-hydroxy-2-methylpropanamido)-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

ID: ALA3330849

Chembl Id: CHEMBL3330849

PubChem CID: 118713247

Max Phase: Preclinical

Molecular Formula: C13H19N4NaO8

Molecular Weight: 360.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H20N4O8.Na/c1-5(3-18)12(22)15-9-6(16-17-14)2-8(13(23)24)25-11(9)10(21)7(20)4-19;/h2,5-7,9-11,18-21H,3-4H2,1H3,(H,15,22)(H,23,24);/q;+1/p-1/t5?,6-,7+,9+,10+,11+;/m0./s1

Standard InChI Key:  SQMCOHYZBFZLOT-LTLPOVJSSA-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

Calculated Properties

Molecular Weight: 360.32

Molecular Weight (Monoisotopic): 360.1281

AlogP: -2.14

#Rotatable Bonds: 8

Polar Surface Area: 205.31

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.31

CX Basic pKa: ┄

CX LogP: -2.91

CX LogD: -6.47

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.16

Np Likeness Score: 1.26

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