ID: ALA2385602

Max Phase: Preclinical

Molecular Formula: C27H28BF2I2N5O2

Molecular Weight: 757.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(I)C(C)=[N+]2C1=C(c1ccc(-c3cn(CC(=O)OC(C)(C)C)nn3)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F

Standard InChI:  InChI=1S/C27H28BF2I2N5O2/c1-14-23(31)16(3)36-25(14)22(26-15(2)24(32)17(4)37(26)28(36,29)30)19-10-8-18(9-11-19)20-12-35(34-33-20)13-21(38)39-27(5,6)7/h8-12H,13H2,1-7H3

Standard InChI Key:  NTGLBXZUOKSEOO-UHFFFAOYSA-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: 757.17

Molecular Weight (Monoisotopic): 757.0394

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. Verwilst P, David CC, Leen V, Hofkens J, de Witte PA, De Borggraeve WM..  (2013)  Synthesis and in vitro evaluation of a PDT active BODIPY-NLS conjugate.,  23  (11): [PMID:23639541] [10.1016/j.bmcl.2013.03.128]

Source

Source(1):

• Scientific Literature