Bodipy-FL-Verapamil

ID: ALA2074788

PubChem CID: 71720238

Max Phase: Preclinical

Molecular Formula: C40H54BF2N5O5

Molecular Weight: 733.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN(C)CCCC(CNC(=O)NCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

Standard InChI:  InChI=1S/C40H54BF2N5O5/c1-27(2)40(31-12-16-36(51-7)38(23-31)53-9,18-10-19-46(5)20-17-30-11-15-35(50-6)37(22-30)52-8)26-45-39(49)44-25-33-14-13-32-24-34-28(3)21-29(4)47(34)41(42,43)48(32)33/h11-16,21-24,27H,10,17-20,25-26H2,1-9H3,(H2,44,45,49)

Standard InChI Key:  KTGAKUKSLOJVKC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  2  42   1  46  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2074788

   1-[(2,2-Difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]urea

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: 733.71

Molecular Weight (Monoisotopic): 733.4186

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. Crivellato E, Candussio L, Rosati AM, Bartoli-Klugmann F, Mallardi F, Decorti G..  (2002)  The fluorescent probe Bodipy-FL-verapamil is a substrate for both P-glycoprotein and multidrug resistance-related protein (MRP)-1.,  50  (1): [PMID:11967284] [10.1177/002215540205000514]

Source

Source(1):

• TP-search Transporter Database