ID: ALA1290293

Max Phase: Preclinical

Molecular Formula: C16H24N4O9

Molecular Weight: 416.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1cc(CCCO)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C16H24N4O9/c21-3-1-2-8-5-20(19-18-8)6-12(25)17-13-9(23)4-11(16(27)28)29-15(13)14(26)10(24)7-22/h4-5,9-10,13-15,21-24,26H,1-3,6-7H2,(H,17,25)(H,27,28)/t9-,10+,13+,14+,15+/m0/s1

Standard InChI Key:  ZYOLWWQBGMXOGA-HFTJKPBSSA-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: 416.39

Molecular Weight (Monoisotopic): 416.1543

AlogP: -3.87

#Rotatable Bonds: 10

Polar Surface Area: 207.49

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.08

CX Basic pKa: 0.47

CX LogP: -4.13

CX LogD: -7.59

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: 0.16

References

1. Zou Y, Albohy A, Sandbhor M, Cairo CW..  (2010)  Inhibition of human neuraminidase 3 (NEU3) by C9-triazole derivatives of 2,3-didehydro-N-acetyl-neuraminic acid.,  20  (24): [PMID:21036040] [10.1016/j.bmcl.2010.09.111]

Source

Source(1):

• Scientific Literature