Bulbimidazole C

ID: ALA4636496

PubChem CID: 156011654

Max Phase: Preclinical

Molecular Formula: C13H22N2O

Molecular Weight: 222.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCCCCCC(=O)c1c[nH]cn1

Standard InChI:  InChI=1S/C13H22N2O/c1-11(2)7-5-3-4-6-8-13(16)12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)

Standard InChI Key:  RLVBUGYVLHBFAA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   10.2788  -13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865  -14.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942  -13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019  -14.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1096  -13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8173  -14.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5250  -13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2327  -14.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9404  -13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6481  -14.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9404  -13.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7377  -15.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5370  -15.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9457  -14.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3988  -14.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865  -15.2212    0.0000 C   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
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4636496

   ---

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: 3.59

#Rotatable Bonds: 8

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: 3.45

CX LogD: 3.45

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: 0.37

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