Bulbimidazole B

ID: ALA4637091

PubChem CID: 68947449

Max Phase: Preclinical

Molecular Formula: C13H22N2O

Molecular Weight: 222.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)c1c[nH]cn1

Standard InChI:  InChI=1S/C13H22N2O/c1-2-3-4-5-6-7-8-9-13(16)12-10-14-11-15-12/h10-11H,2-9H2,1H3,(H,14,15)

Standard InChI Key:  HEUVNNFRAFUGCI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.0027   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1258   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2489   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9567   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6644   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3721   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3721   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694  -10.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687  -10.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3773   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304   -9.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4637091

   Bulbimidazole B

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: 222.33

Molecular Weight (Monoisotopic): 222.1732

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: 4.93

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: 0.19

References

1. Karim MRU, Harunari E, Oku N, Akasaka K, Igarashi Y..  (2020)  Bulbimidazoles A-C, Antimicrobial and Cytotoxic Alkanoyl Imidazoles from a Marine Gammaproteobacterium Microbulbifer Species.,  83  (4): [PMID:32191468] [10.1021/acs.jnatprod.0c00082]

Source

Source(1):

• Scientific Literature