ID: ALA1171026

Max Phase: Preclinical

Molecular Formula: C23H18BF2IN2S

Molecular Weight: 530.19

Molecule Type: Small molecule

Representations

Synonyms (1): [125I]BODIPY7
Synonyms from Alternative Forms(1):

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

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

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