2-hydroxy-5-((4'-((1-hydroxy-3-(methylsulfonyl)-6-(phenylamino)naphthalen-2-yl)diazenyl)biphenyl-4-yl)diazenyl)benzoic acid

ID: ALA1269668

Chembl Id: CHEMBL1269668

PubChem CID: 136002675

Max Phase: Preclinical

Molecular Formula: C36H27N5O6S

Molecular Weight: 657.71

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-79729

Canonical SMILES:  CS(=O)(=O)c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1

Standard InChI:  InChI=1S/C36H27N5O6S/c1-48(46,47)33-20-24-19-28(37-25-5-3-2-4-6-25)15-17-30(24)35(43)34(33)41-39-27-13-9-23(10-14-27)22-7-11-26(12-8-22)38-40-29-16-18-32(42)31(21-29)36(44)45/h2-21,37,42-43H,1H3,(H,44,45)/b40-38+,41-39+

Standard InChI Key:  UVPMHPCYOANJJT-QYGUTFKISA-N

Alternative Forms

1. Parent:

   

   ALA1269668

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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: 657.71

Molecular Weight (Monoisotopic): 657.1682

AlogP: 9.59

#Rotatable Bonds: 9

Polar Surface Area: 173.37

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.23

CX Basic pKa: 0.67

CX LogP: 9.40

CX LogD: 5.96

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.49

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