N,N'-(dodecane-1,12-diyl)bis(2-hydroxybenzamide)

ID: ALA3409790

Chembl Id: CHEMBL3409790

Cas Number: 129944-88-3

PubChem CID: 3076082

Max Phase: Preclinical

Molecular Formula: C26H36N2O4

Molecular Weight: 440.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCCCCCCCCNC(=O)c1ccccc1O)c1ccccc1O

Standard InChI:  InChI=1S/C26H36N2O4/c29-23-17-11-9-15-21(23)25(31)27-19-13-7-5-3-1-2-4-6-8-14-20-28-26(32)22-16-10-12-18-24(22)30/h9-12,15-18,29-30H,1-8,13-14,19-20H2,(H,27,31)(H,28,32)

Standard InChI Key:  VLPUEXPCAHSTEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3409790

   Benzamide, N,N'-1,12-dodecanediylbis(2-hydroxy-

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: 440.58

Molecular Weight (Monoisotopic): 440.2675

AlogP: 5.16

#Rotatable Bonds: 15

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.89

CX Basic pKa: ┄

CX LogP: 6.75

CX LogD: 6.62

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.29

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