ID: ALA3330843

Max Phase: Preclinical

Molecular Formula: C14H23N4NaO7

Molecular Weight: 360.37

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]1NC(=N)N.[Na+]

Standard InChI:  InChI=1S/C14H24N4O7.Na/c1-5(2)12(22)18-9-6(17-14(15)16)3-8(13(23)24)25-11(9)10(21)7(20)4-19;/h3,5-7,9-11,19-21H,4H2,1-2H3,(H,18,22)(H,23,24)(H4,15,16,17);/q;+1/p-1/t6-,7+,9+,10+,11+;/m0./s1

Standard InChI Key:  VOUGLQHOYJXIGV-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: 360.37

Molecular Weight (Monoisotopic): 360.1645

AlogP: -2.94

#Rotatable Bonds: 7

Polar Surface Area: 198.22

Molecular Species: ZWITTERION

HBA: 7

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.60

CX Basic pKa: 11.62

CX LogP: -4.53

CX LogD: -4.53

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.17

Np Likeness Score: 1.07

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