ID: ALA2323561

Max Phase: Preclinical

Molecular Formula: C15H19N3O4

Molecular Weight: 305.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](CNc2ccccc2)OC(C(=O)O)=C[C@@H]1N

Standard InChI:  InChI=1S/C15H19N3O4/c1-9(19)18-14-11(16)7-12(15(20)21)22-13(14)8-17-10-5-3-2-4-6-10/h2-7,11,13-14,17H,8,16H2,1H3,(H,18,19)(H,20,21)/t11-,13-,14+/m0/s1

Standard InChI Key:  PYBCZACBPIQGQG-FPMFFAJLSA-N

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: 305.33

Molecular Weight (Monoisotopic): 305.1376

AlogP: 0.30

#Rotatable Bonds: 5

Polar Surface Area: 113.68

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.33

CX Basic pKa: 8.74

CX LogP: -2.84

CX LogD: -2.85

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: 0.31

References

1. Zhang Y, Albohy A, Zou Y, Smutova V, Pshezhetsky AV, Cairo CW..  (2013)  Identification of selective inhibitors for human neuraminidase isoenzymes using C4,C7-modified 2-deoxy-2,3-didehydro-N-acetylneuraminic acid (DANA) analogues.,  56  (7): [PMID:23530623] [10.1021/jm301892f]

Source

Source(1):

• Scientific Literature