11-(1-methyl-1H-imidazol-2-ylthio)undecanoic acid hydrobromide

ID: ALA3274662

PubChem CID: 12381533

Max Phase: Preclinical

Molecular Formula: C15H27BrN2O2S

Molecular Weight: 298.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Cn1ccnc1SCCCCCCCCCCC(=O)O

Standard InChI:  InChI=1S/C15H26N2O2S.BrH/c1-17-12-11-16-15(17)20-13-9-7-5-3-2-4-6-8-10-14(18)19;/h11-12H,2-10,13H2,1H3,(H,18,19);1H

Standard InChI Key:  ZMBGYWNYDWFKKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.2562   -7.2969    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -6.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -6.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -5.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -5.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -7.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -5.4090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -5.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -5.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182   -5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357   -5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1332   -5.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -5.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   -5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3782   -6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0957   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -6.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  2  3  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END

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: 298.45

Molecular Weight (Monoisotopic): 298.1715

AlogP: 4.11

#Rotatable Bonds: 12

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.69

CX Basic pKa: 5.30

CX LogP: 3.82

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: -1.07

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