ethyl 4-(10-(1-methyl-5-nitro-1H-imidazol-2-ylthio)decyloxy)-3-nitrobenzoate

ID: ALA3274649

PubChem CID: 12381192

Max Phase: Preclinical

Molecular Formula: C23H32N4O7S

Molecular Weight: 508.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(OCCCCCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C23H32N4O7S/c1-3-33-22(28)18-12-13-20(19(16-18)26(29)30)34-14-10-8-6-4-5-7-9-11-15-35-23-24-17-21(25(23)2)27(31)32/h12-13,16-17H,3-11,14-15H2,1-2H3

Standard InChI Key:  RFHYJNLYURHLTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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M  CHG  4  22   1  24  -1  31   1  33  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3274649

   Ethyl 4-[10-(1-methyl-5-nitroimidazol-2-yl)sulfanyldecoxy]-3-nitrobenzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.60

Molecular Weight (Monoisotopic): 508.1992

AlogP: 5.71

#Rotatable Bonds: 17

Polar Surface Area: 139.63

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: -1.25

References

1. Tweit RC, Muir RD, Ziecina S..  (1977)  Nitroimidazoles with antibacterial activity against Neisseria gonorrhoeae.,  20  (12): [PMID:412966] [10.1021/jm00222a036]

Source

Source(1):

• Scientific Literature