ID: ALA3330848

Max Phase: Preclinical

Molecular Formula: C12H17N4NaO8

Molecular Weight: 346.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)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/C12H18N4O8.Na/c1-4(18)11(21)14-8-5(15-16-13)2-7(12(22)23)24-10(8)9(20)6(19)3-17;/h2,4-6,8-10,17-20H,3H2,1H3,(H,14,21)(H,22,23);/q;+1/p-1/t4?,5-,6+,8+,9+,10+;/m0./s1

Standard InChI Key:  YPUPGKLYCBOXME-KKDJGGROSA-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: 346.30

Molecular Weight (Monoisotopic): 346.1125

AlogP: -2.39

#Rotatable Bonds: 7

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: -3.12

CX LogD: -6.69

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.17

Np Likeness Score: 1.13

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