5-((2-aminonaphthalen-1-yl)diazenyl)-2-(4-(naphthalen-1-yldiazenyl)-2-sulfostyryl)benzenesulfonic acid

ID: ALA4781794

PubChem CID: 162664834

Max Phase: Preclinical

Molecular Formula: C34H25N5O6S2

Molecular Weight: 663.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3cccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1

Standard InChI:  InChI=1S/C34H25N5O6S2/c35-30-19-16-23-7-2-4-10-29(23)34(30)39-37-27-18-15-25(33(21-27)47(43,44)45)13-12-24-14-17-26(20-32(24)46(40,41)42)36-38-31-11-5-8-22-6-1-3-9-28(22)31/h1-21H,35H2,(H,40,41,42)(H,43,44,45)/b13-12+,38-36+,39-37+

Standard InChI Key:  DGSLYKNWKLRQGK-DJOICOCKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781794

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 663.74

Molecular Weight (Monoisotopic): 663.1246

AlogP: 9.07

#Rotatable Bonds: 8

Polar Surface Area: 184.20

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.82

CX Basic pKa: 0.51

CX LogP: 6.35

CX LogD: 3.88

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: -0.33

References

1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H.  (2020)  Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family.,  204  [PMID:32717481] [10.1016/j.ejmech.2020.112553]

Source

Source(1):

• Scientific Literature