N,N'-(dodecane-1,12-diyl)bis(N'-hydroxybenzimidamide)

ID: ALA4445478

PubChem CID: 155517993

Max Phase: Preclinical

Molecular Formula: C26H38N4O2

Molecular Weight: 438.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O/N=C(\NCCCCCCCCCCCCN/C(=N\O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C26H38N4O2/c31-29-25(23-17-11-9-12-18-23)27-21-15-7-5-3-1-2-4-6-8-16-22-28-26(30-32)24-19-13-10-14-20-24/h9-14,17-20,31-32H,1-8,15-16,21-22H2,(H,27,29)(H,28,30)

Standard InChI Key:  DETHYPCFGVXBDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.9880   -2.9868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -1.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2745   -2.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9906   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7034   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9937   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808   -4.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189   -2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1314   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31 32  2  0
 32 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4445478

   ---

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: 438.62

Molecular Weight (Monoisotopic): 438.2995

AlogP: 5.74

#Rotatable Bonds: 15

Polar Surface Area: 89.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 5.24

CX LogP: 6.30

CX LogD: 6.28

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.09

Np Likeness Score: -0.23

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