Bulbimidazole A

ID: ALA4637751

PubChem CID: 156011696

Max Phase: Preclinical

Molecular Formula: C14H24N2O

Molecular Weight: 236.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H24N2O/c1-3-12(2)8-6-4-5-7-9-14(17)13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)

Standard InChI Key:  BSAXEBBKIDPCSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.7084   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5663   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2807   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4241   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1386   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1386   -3.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506   -5.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631   -5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6110   -4.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373   -5.7583    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
 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
  3 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4637751

   ---

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: 236.36

Molecular Weight (Monoisotopic): 236.1889

AlogP: 3.98

#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: 3.90

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.52

Np Likeness Score: 0.60

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