N-(2-(2-(2-((6-chlorobenzo[d][1,3]dioxol-5-yl)methoxy)benzylidene)hydrazinyl)-2-oxoethyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA4483067

PubChem CID: 155539732

Max Phase: Preclinical

Molecular Formula: C30H24ClN3O5

Molecular Weight: 541.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1OCc1cc2c(cc1Cl)OCO2

Standard InChI:  InChI=1S/C30H24ClN3O5/c31-25-15-28-27(38-19-39-28)14-24(25)18-37-26-9-5-4-8-23(26)16-33-34-29(35)17-32-30(36)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-16H,17-19H2,(H,32,36)(H,34,35)/b33-16+

Standard InChI Key:  DHZRMVOOUOODIC-MHDJOFBISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483067

   ---

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: 541.99

Molecular Weight (Monoisotopic): 541.1404

AlogP: 5.19

#Rotatable Bonds: 9

Polar Surface Area: 98.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.69

CX Basic pKa: 0.71

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.23

References

1. Zhao S, Zhen Y, Fu L, Gao F, Zhou X, Huang S, Zhang L..  (2019)  Design, synthesis and biological evaluation of benzamide derivatives as novel NTCP inhibitors that induce apoptosis in HepG2 cells.,  29  (19): [PMID:31439379] [10.1016/j.bmcl.2019.126623]

Source

Source(1):

• Scientific Literature