[125I]BODIPY7

ID: ALA1171026

PubChem CID: 49798544

Max Phase: Preclinical

Molecular Formula: C23H18BF2IN2S

Molecular Weight: 530.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: [125I]BODIPY7 | [125I]BODIPY7|CHEMBL1171026|BDBM50598555

Canonical SMILES:  CC1=CC(C)=[N+]2C1=Cc1ccc(/C=C/c3ccc(-c4ccc([125I])cc4)s3)n1[B-]2(F)F

Standard InChI:  InChI=1S/C23H18BF2IN2S/c1-15-13-16(2)28-22(15)14-20-8-7-19(29(20)24(28,25)26)9-10-21-11-12-23(30-21)17-3-5-18(27)6-4-17/h3-14H,1-2H3/b10-9+/i27-2

Standard InChI Key:  QMTBMZPGJSRNCT-RAMXQMIISA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.1247   -8.4319    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -8.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -7.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -6.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -8.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -7.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -6.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -7.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -9.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -9.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -9.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -8.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -8.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -9.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652  -10.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854  -10.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944  -10.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -9.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109  -10.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111  -11.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267  -12.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -11.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335  -10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173  -10.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572  -12.1901    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  1 14  1  0
  5  6  2  0
 12 15  1  0
  6  7  1  0
 10 16  1  0
  7  3  2  0
  5 17  1  0
  8  9  1  0
 17 18  2  0
  3  4  1  0
 18 19  1  0
 19 20  2  0
  8  1  1  0
  1  4  1  0
  3  2  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
  9 10  1  0
 22 24  1  0
 10 11  2  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
 12  8  2  0
 26 27  2  0
  2  9  2  0
 27 28  1  0
  1 13  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
M  CHG  2   1  -1   8   1
M  ISO  1  30 125
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.19

Molecular Weight (Monoisotopic): 530.0297

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. Ono M, Ishikawa M, Kimura H, Hayashi S, Matsumura K, Watanabe H, Shimizu Y, Cheng Y, Cui M, Kawashima H, Saji H..  (2010)  Development of dual functional SPECT/fluorescent probes for imaging cerebral beta-amyloid plaques.,  20  (13): [PMID:20627723] [10.1016/j.bmcl.2010.05.027]

2. Rai H, Gupta S, Kumar S, Yang J, Singh SK, Ran C, Modi G..  (2022)  Near-Infrared Fluorescent Probes as Imaging and Theranostic Modalities for Amyloid-Beta and Tau Aggregates in Alzheimer's Disease.,  65  (13.0): [PMID:35759679] [10.1021/acs.jmedchem.1c01619]

Source

Source(1):

• Scientific Literature