5-amino-4-hydroxy-3-((4'-((1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl)-3,3'-dimethylbiphenyl-4-yl)diazenyl)naphthalene-2,7-disulfonic acid

ID: ALA1269669

Chembl Id: CHEMBL1269669

Cas Number: 6420-09-3

PubChem CID: 165474

Max Phase: Preclinical

Molecular Formula: C34H27N5O11S3

Molecular Weight: 777.82

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-51536 | Blue RX|CHEMBL1269669|NSC-51536|Azocard Blue BX|Enianil Blue BX|Niagara Blue BG|Diazol Blue V|Diazol Blue BX|Direct Blue BX|Direct Blue BXA|Direct Blue BXC|Direct Blue BXR|Direct Blue MBX|Benzanil Blue BX|Benzo Blue BS|Diphenyl Blue BXR|Hispamin Blue BXB|Chloramine Blue BX|Chlorazol Blue 2R|Direct Blue 21|Naphtamine Blue BX|Brasilamina Blue BR|Diaphtamine Blue BX|Tertrodirect Blue BX|6420-09-3|5-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-mShow More⌵

Canonical SMILES:  Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O

Standard InChI:  InChI=1S/C34H27N5O11S3/c1-17-11-19(7-9-26(17)36-38-28-16-29(52(45,46)47)23-5-3-4-6-24(23)33(28)40)20-8-10-27(18(2)12-20)37-39-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-25(35)31(21)34(32)41/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-36+,39-37+

Standard InChI Key:  NOFURVVUAXWPPB-NFSGFYSESA-N

Alternative Forms

1. Parent:

   

   ALA1269669

   Blue RX

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: 777.82

Molecular Weight (Monoisotopic): 777.0869

AlogP: 7.84

#Rotatable Bonds: 8

Polar Surface Area: 279.03

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -3.16

CX Basic pKa: 2.08

CX LogP: 3.59

CX LogD: 0.42

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.27

References

1. Sierecki E, Sinko W, McCammon JA, Newton AC..  (2010)  Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening.,  53  (19): [PMID:20836557] [10.1021/jm100331d]

Source

Source(1):

• Scientific Literature