7-hydroxy-N1,N3-diphenylnaphthalene-1,3-disulfonamide

ID: ALA599410

PubChem CID: 1376755

Max Phase: Preclinical

Molecular Formula: C22H18N2O5S2

Molecular Weight: 454.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: ZINC 01226983 | CHEMBL599410|ZINC 01226983|CBMicro_048189|Oprea1_608993|BDBM50481409|BIM-0048176.P001

Canonical SMILES:  O=S(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c2cc(O)ccc2c1

Standard InChI:  InChI=1S/C22H18N2O5S2/c25-19-12-11-16-13-20(30(26,27)23-17-7-3-1-4-8-17)15-22(21(16)14-19)31(28,29)24-18-9-5-2-6-10-18/h1-15,23-25H

Standard InChI Key:  AZWLEOHSTMDFSZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.1126   -6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8887   -3.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA599410

   7-hydroxy-1-N,3-N-diphenylnaphthalene-1,3-disulfonamide

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: 454.53

Molecular Weight (Monoisotopic): 454.0657

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 112.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.10

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.73

References

1. Podvinec M, Lim SP, Schmidt T, Scarsi M, Wen D, Sonntag LS, Sanschagrin P, Shenkin PS, Schwede T..  (2010)  Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid.,  53  (4): [PMID:20108931] [10.1021/jm900776m]

2. Feng Y, Li M, Wang B, Zheng YG..  (2010)  Discovery and mechanistic study of a class of protein arginine methylation inhibitors.,  53  (16): [PMID:20666457] [10.1021/jm100416n]

Source

Source(1):

• Scientific Literature