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

ID: ALA4449903

PubChem CID: 155521307

Max Phase: Preclinical

Molecular Formula: C28H42N4O4

Molecular Weight: 498.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C(=N/O)NCCCCCCCCCCCCN/C(=N\O)c2cccc(OC)c2)c1

Standard InChI:  InChI=1S/C28H42N4O4/c1-35-25-17-13-15-23(21-25)27(31-33)29-19-11-9-7-5-3-4-6-8-10-12-20-30-28(32-34)24-16-14-18-26(22-24)36-2/h13-18,21-22,33-34H,3-12,19-20H2,1-2H3,(H,29,31)(H,30,32)

Standard InChI Key:  LKWWQPIRJBMYQM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4449903

   ---

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: 498.67

Molecular Weight (Monoisotopic): 498.3206

AlogP: 5.76

#Rotatable Bonds: 17

Polar Surface Area: 107.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.41

CX Basic pKa: 4.89

CX LogP: 5.98

CX LogD: 5.94

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.07

Np Likeness Score: -0.28

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