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

ID: ALA4800226

PubChem CID: 162676974

Max Phase: Preclinical

Molecular Formula: C25H35BI4N4

Molecular Weight: 656.20

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H35BI2N4.2HI/c1-18-22-17-23-19(2)25(28)21(4)30(23)26(13-11-15-31(5,6)7,14-12-16-32(8,9)10)29(22)20(3)24(18)27;;/h17H,15-16H2,1-10H3;2*1H/q+2;;/p-2

Standard InChI Key:  UGQJFWWSFKGDNI-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 34 34  0  0  0  0  0  0  0  0999 V2000
   24.9285  -22.1794    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.3172  -18.5510    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   22.3172  -16.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6033  -18.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6034  -17.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8173  -17.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3339  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8172  -18.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0310  -17.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0309  -18.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8138  -18.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2952  -17.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8139  -17.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5063  -17.7281    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   25.1230  -17.7259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.5632  -16.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5631  -19.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0679  -19.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0680  -16.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8982  -19.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7205  -19.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4793  -19.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1238  -19.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0615  -20.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5298  -20.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2392  -20.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3521  -20.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4879  -20.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6996  -20.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6870  -21.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1030  -20.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8930  -21.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9024  -20.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5467  -22.0823    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
  4  2  1  0
  2 10  1  0
  9  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 12 15  1  0
  6 16  1  0
  8 17  1  0
 11 18  1  0
 13 19  1  0
  2 20  1  0
  2 21  1  0
 20 22  3  0
 21 23  3  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  0
M  CHG  6   1  -1   2  -1  10   1  26   1  27   1  34  -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: 656.20

Molecular Weight (Monoisotopic): 656.1033

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