ID: ALA3330847

Max Phase: Preclinical

Molecular Formula: C14H19N4NaO7

Molecular Weight: 356.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\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/C14H20N4O7.Na/c1-3-6(2)13(22)16-10-7(17-18-15)4-9(14(23)24)25-12(10)11(21)8(20)5-19;/h3-4,7-8,10-12,19-21H,5H2,1-2H3,(H,16,22)(H,23,24);/q;+1/p-1/b6-3+;/t7-,8+,10+,11+,12+;/m0./s1

Standard InChI Key:  VVXARWGOKNNCMC-LMBZMYCMSA-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: 356.34

Molecular Weight (Monoisotopic): 356.1332

AlogP: -0.80

#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: 3.16

CX Basic pKa:

CX LogP: -1.33

CX LogD: -4.89

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.17

Np Likeness Score: 1.65

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