2,8-diiodo-1,3,7,9-tetramethyl-5,5-bis(2-(1-methylpyridinium-4-yl)ethoxy)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide-iodide

ID: ALA4792704

PubChem CID: 162670740

Max Phase: Preclinical

Molecular Formula: C29H35BI4N4O2

Molecular Weight: 736.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCc1cc[n+](C)cc1)OCCc1cc[n+](C)cc1.[I-].[I-]

Standard InChI:  InChI=1S/C29H35BI2N4O2.2HI/c1-20-26-19-27-21(2)29(32)23(4)36(27)30(35(26)22(3)28(20)31,37-17-11-24-7-13-33(5)14-8-24)38-18-12-25-9-15-34(6)16-10-25;;/h7-10,13-16,19H,11-12,17-18H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  HNWHZNWWHWBCGL-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
   14.8502  -11.2567    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.4393  -11.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2681  -11.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8502   -9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344  -10.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1345  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462   -9.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614  -10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460  -11.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5660  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5660  -10.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3511  -11.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8337  -10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3511   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0315  -10.4315    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.6639  -10.4293    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.0914   -8.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0913  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057  -11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6060   -8.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6064  -11.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0968  -11.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954  -12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104  -12.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -12.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3350  -12.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9604  -11.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366  -11.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266  -12.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1464  -13.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9689  -13.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423  -13.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5662  -13.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9797  -12.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5635  -11.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7410  -11.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021  -12.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8043  -12.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438  -13.5486    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   19.0181  -13.5502    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  6  4  1  0
  5  1  1  0
  1 11  1  0
 10  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  1  0
 13 16  1  0
  7 17  1  0
  9 18  1  0
 12 19  1  0
 14 20  1  0
  2 21  1  0
  3 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 26 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 26  1  0
 29 37  1  0
 34 38  1  0
M  CHG  6   1  -1  11   1  29   1  34   1  39  -1  40  -1
M  END

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: 736.24

Molecular Weight (Monoisotopic): 736.0932

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Gu K,Lin G,Zhu Y,Ji X,Li J,Dong X,Zhao W.  (2020)  Anchoring BODIPY photosensitizers enable pan-microbial photoinactivation.,  199  [PMID:32408214] [10.1016/j.ejmech.2020.112361]

Source

Source(1):

• Scientific Literature