N,N'-(dodecane-1,12-diyl)bis(N',3,4-trimethoxybenzothioamide)

ID: ALA4515989

PubChem CID: 155540280

Max Phase: Preclinical

Molecular Formula: C32H50N4O6

Molecular Weight: 586.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/N=C(\NCCCCCCCCCCCCN/C(=N\OC)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C32H50N4O6/c1-37-27-19-17-25(23-29(27)39-3)31(35-41-5)33-21-15-13-11-9-7-8-10-12-14-16-22-34-32(36-42-6)26-18-20-28(38-2)30(24-26)40-4/h17-20,23-24H,7-16,21-22H2,1-6H3,(H,33,35)(H,34,36)

Standard InChI Key:  GQGPDNAGODGLJA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515989

   ---

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: 586.77

Molecular Weight (Monoisotopic): 586.3730

AlogP: 6.12

#Rotatable Bonds: 21

Polar Surface Area: 104.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.70

CX LogP: 6.42

CX LogD: 6.34

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.15

References

1. Berger O, Ortial S, Wein S, Denoyelle S, Bressolle F, Durand T, Escale R, Vial HJ, Vo-Hoang Y..  (2019)  Evaluation of amidoxime derivatives as prodrug candidates of potent bis-cationic antimalarials.,  29  (16): [PMID:31255483] [10.1016/j.bmcl.2019.06.045]

Source

Source(1):

• Scientific Literature