2-hydroxy-3-methyl-5-((4-((4-sulfophenyl)diazenyl)phenyl)diazenyl)benzoic acid

ID: ALA1270660

Chembl Id: CHEMBL1270660

Cas Number: 6406-37-7

PubChem CID: 80825

Max Phase: Preclinical

Molecular Formula: C20H16N4O6S

Molecular Weight: 440.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-326196 | 93892-24-1|EINECS 299-505-9|CHEMBL1270660|3-Methyl-5-((4-((4-sulphophenyl)azo)phenyl)azo)salicylic acid|NSC-326196|Fast Chrome Orange R|2-Hydroxy-3-methyl-5-((4-((4-sulfophenyl)diazenyl)phenyl)diazenyl)benzoic acid|NSC326196|6406-37-7|SCHEMBL9875674|DTXSID001131171|BDBM50328842|NS00091420|2-hydroxy-3-methyl-5-[(E)-[4-[(E)-(4-sulfophenyl)azo]phenyl]azo]benzoic acid|2-Hydroxy-3-methyl-5-[2-[4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid

Canonical SMILES:  Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)O)c1O

Standard InChI:  InChI=1S/C20H16N4O6S/c1-12-10-16(11-18(19(12)25)20(26)27)24-23-14-4-2-13(3-5-14)21-22-15-6-8-17(9-7-15)31(28,29)30/h2-11,25H,1H3,(H,26,27)(H,28,29,30)/b22-21+,24-23+

Standard InChI Key:  MZTTYRHRQVDPIL-RLPYSRNMSA-N

Alternative Forms

1. Parent:

   

   ALA1270660

   3-Methyl-5-((4-((4-sulphophenyl)azo)phenyl)azo)salicylic acid

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: 440.44

Molecular Weight (Monoisotopic): 440.0791

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 161.34

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -5.25

CX Basic pKa: 0.21

CX LogP: 4.48

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.29

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