ID: ALA4291991

Max Phase: Preclinical

Molecular Formula: C21H25N5O9

Molecular Weight: 491.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1

Standard InChI:  InChI=1S/C21H25N5O9/c1-10(28)22-12-4-2-11(3-5-12)13-7-26(25-24-13)8-17(31)23-18-14(29)6-16(21(33)34)35-20(18)19(32)15(30)9-27/h2-7,14-15,18-20,27,29-30,32H,8-9H2,1H3,(H,22,28)(H,23,31)(H,33,34)/t14-,15+,18+,19+,20+/m0/s1

Standard InChI Key:  RSBPNYYSWUJSOJ-MZCHELMPSA-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: 491.46

Molecular Weight (Monoisotopic): 491.1652

AlogP: -2.17

#Rotatable Bonds: 9

Polar Surface Area: 216.36

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.07

CX Basic pKa:

CX LogP: -2.70

CX LogD: -6.16

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.32

References

1. Guo T, Héon-Roberts R, Zou C, Zheng R, Pshezhetsky AV, Cairo CW..  (2018)  Selective Inhibitors of Human Neuraminidase 1 (NEU1).,  61  (24): [PMID:30457869] [10.1021/acs.jmedchem.8b01411]

2.  (2018)  Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data