N,N'-(dodecane-1,12-diyl)bis(2,3-dihydroxybenzamide)

ID: ALA3409789

Chembl Id: CHEMBL3409789

PubChem CID: 118731897

Max Phase: Preclinical

Molecular Formula: C26H36N2O6

Molecular Weight: 472.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O

Standard InChI:  InChI=1S/C26H36N2O6/c29-21-15-11-13-19(23(21)31)25(33)27-17-9-7-5-3-1-2-4-6-8-10-18-28-26(34)20-14-12-16-22(30)24(20)32/h11-16,29-32H,1-10,17-18H2,(H,27,33)(H,28,34)

Standard InChI Key:  WMDFUHGSMKSQDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3409789

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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: 472.58

Molecular Weight (Monoisotopic): 472.2573

AlogP: 4.57

#Rotatable Bonds: 15

Polar Surface Area: 139.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.01

CX Basic pKa: ┄

CX LogP: 6.14

CX LogD: 6.04

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -0.15

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