4-(12-(3-imino-2-methyl-5-oxo-1,2,4-oxadiazolidin-4-yl)dodecyl)-2-methyl-1,2,4-oxadiazolidine-3,5-dione

ID: ALA5182739

PubChem CID: 168278450

Max Phase: Preclinical

Molecular Formula: C18H31N5O5

Molecular Weight: 397.48

Names and Identifiers

Canonical SMILES:  Cn1oc(=O)n(CCCCCCCCCCCCn2c(=O)on(C)c2=O)c1=N

Standard InChI:  InChI=1S/C18H31N5O5/c1-20-15(19)22(17(25)27-20)13-11-9-7-5-3-4-6-8-10-12-14-23-16(24)21(2)28-18(23)26/h19H,3-14H2,1-2H3

Standard InChI Key:  LPEVEQZXCPSNIH-UHFFFAOYSA-N

Molfile:  

 
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   -4.5077   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4336    3.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0236    3.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5182739

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.48

Molecular Weight (Monoisotopic): 397.2325

AlogP: 1.31

#Rotatable Bonds: 13

Polar Surface Area: 121.06

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.31

References

1. Kim SH, Semenya D, Castagnolo D..  (2021)  Antimicrobial drugs bearing guanidine moieties: A review.,  216  [PMID:33640673] [10.1016/j.ejmech.2021.113293]

Source

Source(1):

• Scientific Literature