ID: ALA3330707

Max Phase: Preclinical

Molecular Formula: C12H19N4NaO7

Molecular Weight: 332.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=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/C12H20N4O7.Na/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1

Standard InChI Key:  MOHYGJPDTFGLMY-VCFRRRQNSA-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: 332.31

Molecular Weight (Monoisotopic): 332.1332

AlogP: -3.58

#Rotatable Bonds: 6

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: 3.49

CX Basic pKa: 11.64

CX LogP: -5.77

CX LogD: -5.77

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.18

Np Likeness Score: 1.20

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