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

ID: ALA4447383

PubChem CID: 155519215

Max Phase: Preclinical

Molecular Formula: C30H46N4O4

Molecular Weight: 526.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/N=C(\NCCCCCCCCCCCCN/C(=N\OC)c1cccc(OC)c1)c1cccc(OC)c1

Standard InChI:  InChI=1S/C30H46N4O4/c1-35-27-19-15-17-25(23-27)29(33-37-3)31-21-13-11-9-7-5-6-8-10-12-14-22-32-30(34-38-4)26-18-16-20-28(24-26)36-2/h15-20,23-24H,5-14,21-22H2,1-4H3,(H,31,33)(H,32,34)

Standard InChI Key:  DRFVVBOIJKTZAS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4447383

   ---

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: 526.72

Molecular Weight (Monoisotopic): 526.3519

AlogP: 6.10

#Rotatable Bonds: 19

Polar Surface Area: 85.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 6.74

CX LogD: 6.70

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: -0.29

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