Acetic acid, 2-[[3-(4-morpholinyl)propyl]amino]-2-oxo-, 2-[(3,5-dimethoxy-4-hydroxyphenyl)methylene]hydrazide

ID: ALA4584098

Chembl Id: CHEMBL4584098

PubChem CID: 155566054

Max Phase: Preclinical

Molecular Formula: C18H26N4O6

Molecular Weight: 394.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc(OC)c1O

Standard InChI:  InChI=1S/C18H26N4O6/c1-26-14-10-13(11-15(27-2)16(14)23)12-20-21-18(25)17(24)19-4-3-5-22-6-8-28-9-7-22/h10-12,23H,3-9H2,1-2H3,(H,19,24)(H,21,25)/b20-12+

Standard InChI Key:  LTZWEUOCRYYXRT-UDWIEESQSA-N

Alternative Forms

1. Parent:

   

   ALA4584098

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.43

Molecular Weight (Monoisotopic): 394.1852

AlogP: -0.30

#Rotatable Bonds: 8

Polar Surface Area: 121.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: 7.03

CX LogP: -0.36

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -1.33

References

1. Zhao ZX, Cheng LP, Li M, Pang W, Wu FH..  (2019)  Discovery of novel acylhydrazone neuraminidase inhibitors.,  173  [PMID:31022584] [10.1016/j.ejmech.2019.04.006]

Source

Source(1):

• Scientific Literature