5-amino-4-hydroxy-3-((4-(4-((2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl)phenylsulfonyl)phenyl)diazenyl)naphthalene-2,7-disulfonic acid

ID: ALA1269670

Chembl Id: CHEMBL1269670

PubChem CID: 136002676

Max Phase: Preclinical

Molecular Formula: C32H23N5O13S4

Molecular Weight: 813.83

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-12129

Canonical SMILES:  Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)c4ccc(/N=N/c5c(O)ccc6cccc(S(=O)(=O)O)c56)cc4)cc3)c(O)c12

Standard InChI:  InChI=1S/C32H23N5O13S4/c33-24-16-23(52(42,43)44)14-18-15-27(54(48,49)50)31(32(39)28(18)24)37-35-20-7-11-22(12-8-20)51(40,41)21-9-5-19(6-10-21)34-36-30-25(38)13-4-17-2-1-3-26(29(17)30)53(45,46)47/h1-16,38-39H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b36-34+,37-35+

Standard InChI Key:  BHUDDCVUAVZQAL-VHJMTFITSA-N

Alternative Forms

1. Parent:

   

   ALA1269670

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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: 813.83

Molecular Weight (Monoisotopic): 813.0175

AlogP: 6.39

#Rotatable Bonds: 9

Polar Surface Area: 313.17

Molecular Species: ACID

HBA: 15

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -3.95

CX Basic pKa: 1.97

CX LogP: 1.32

CX LogD: -1.30

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: -0.34

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