ID: ALA3330708

Max Phase: Preclinical

Molecular Formula: C13H19N4NaO7

Molecular Weight: 344.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)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/C13H20N4O7.Na/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18;/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1

Standard InChI Key:  LTZBAOFHKUCRPH-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: 344.32

Molecular Weight (Monoisotopic): 344.1332

AlogP: -1.11

#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: 3.27

CX Basic pKa:

CX LogP: -1.62

CX LogD: -5.17

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.22

Np Likeness Score: 1.14

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