N,N'-(3,3'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))bis(propane-3,1-diyl))bis(2,3,4-trihydroxybenzamide)

ID: ALA3409791

Chembl Id: CHEMBL3409791

PubChem CID: 118731898

Max Phase: Preclinical

Molecular Formula: C24H32N2O11

Molecular Weight: 524.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCOCCOCCOCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O

Standard InChI:  InChI=1S/C24H32N2O11/c27-17-5-3-15(19(29)21(17)31)23(33)25-7-1-9-35-11-13-37-14-12-36-10-2-8-26-24(34)16-4-6-18(28)22(32)20(16)30/h3-6,27-32H,1-2,7-14H2,(H,25,33)(H,26,34)

Standard InChI Key:  MCIFYKBHWRLAKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3409791

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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

Calculated Properties

Molecular Weight: 524.52

Molecular Weight (Monoisotopic): 524.2006

AlogP: 0.91

#Rotatable Bonds: 16

Polar Surface Area: 207.27

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: 1.38

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.14

References

1. Rivero-Buceta E, Carrero P, Doyagüez EG, Madrona A, Quesada E, Camarasa MJ, Peréz-Pérez MJ, Leyssen P, Paeshuyse J, Balzarini J, Neyts J, San-Félix A..  (2015)  Linear and branched alkyl-esters and amides of gallic acid and other (mono-, di- and tri-) hydroxy benzoyl derivatives as promising anti-HCV inhibitors.,  92  [PMID:25617695] [10.1016/j.ejmech.2015.01.033]

Source

Source(1):

• Scientific Literature