3-iodo-7-(8-iodo-10-phenyl-5,10-dihydro-phenazin-2-ylamino)-5-phenyl-phenazin-5-ium

ID: ALA203722

Chembl Id: CHEMBL203722

PubChem CID: 3246691

Max Phase: Preclinical

Molecular Formula: C36H24I2N5+

Molecular Weight: 780.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2

Standard InChI:  InChI=1S/C36H23I2N5/c37-23-11-15-29-33(19-23)42(27-7-3-1-4-8-27)35-21-25(13-17-31(35)40-29)39-26-14-18-32-36(22-26)43(28-9-5-2-6-10-28)34-20-24(38)12-16-30(34)41-32/h1-22H,(H,40,41)/p+1

Standard InChI Key:  DRLPKIYKZSQYRJ-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA203722

   8-iodo-N-(8-iodo-10-phenyl-5H-phenazin-2-yl)-10-phenyl-phenazin-10-ium-2-amine

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: 780.43

Molecular Weight (Monoisotopic): 780.0116

AlogP: 10.14

#Rotatable Bonds: 4

Polar Surface Area: 44.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.97

CX LogP: 7.53

CX LogD: 7.53

Aromatic Rings: 7

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.84

References

1. Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, Olson AJ, Greengard P..  (2006)  Discovery of protein phosphatase 2C inhibitors by virtual screening.,  49  (5): [PMID:16509582] [10.1021/jm051033y]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4.  (2010)  Compositions and methods for inhibiting g protein signaling, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data