(E)-N-((1H-benzo[d]imidazole-2-yl)methyl)-N-(4-(phenyldiazenyl)phenyl)benzenesulfonamide

ID: ALA4871589

PubChem CID: 164621184

Max Phase: Preclinical

Molecular Formula: C26H21N5O2S

Molecular Weight: 467.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)N(Cc1nc2ccccc2[nH]1)c1ccc(/N=N/c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H21N5O2S/c32-34(33,23-11-5-2-6-12-23)31(19-26-27-24-13-7-8-14-25(24)28-26)22-17-15-21(16-18-22)30-29-20-9-3-1-4-10-20/h1-18H,19H2,(H,27,28)/b30-29+

Standard InChI Key:  UFRHXQOBDPLPQN-QVIHXGFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871589

   ---

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: 467.55

Molecular Weight (Monoisotopic): 467.1416

AlogP: 6.37

#Rotatable Bonds: 7

Polar Surface Area: 90.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.44

CX Basic pKa: 5.01

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.55

References

1. Giampietro L, Gallorini M, Gambacorta N, Ammazzalorso A, De Filippis B, Della Valle A, Fantacuzzi M, Maccallini C, Mollica A, Cataldi A, Nicolotti O, Amoroso R..  (2021)  Synthesis, structure-activity relationships and molecular docking studies of phenyldiazenyl sulfonamides as aromatase inhibitors.,  224  [PMID:34365129] [10.1016/j.ejmech.2021.113737]

Source

Source(1):

• Scientific Literature