N-(2-methyl-3-phenylallylidene)-4-(2-(2-methyl-3-phenylallylidene)hydrazinyl)benzenesulfonamide

ID: ALA4876358

PubChem CID: 164628877

Max Phase: Preclinical

Molecular Formula: C26H25N3O2S

Molecular Weight: 443.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(/C=N/Nc1ccc(S(=O)(=O)/N=C/C(C)=C/c2ccccc2)cc1)=C\c1ccccc1

Standard InChI:  InChI=1S/C26H25N3O2S/c1-21(17-23-9-5-3-6-10-23)19-27-29-25-13-15-26(16-14-25)32(30,31)28-20-22(2)18-24-11-7-4-8-12-24/h3-20,29H,1-2H3/b21-17+,22-18+,27-19+,28-20+

Standard InChI Key:  NVBCYDGOABSMGL-YMAQYZRWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876358

   ---

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: 443.57

Molecular Weight (Monoisotopic): 443.1667

AlogP: 6.05

#Rotatable Bonds: 8

Polar Surface Area: 70.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.84

CX LogP: 6.05

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.76

References

1. Almahmoud S, Elix CC, Jones JO, Hopkins CR, Vennerstrom JL, Zhong HA..  (2021)  Virtual screening and biological evaluation of PPARγ antagonists as potential anti-prostate cancer agents.,  46  [PMID:34433102] [10.1016/j.bmc.2021.116368]

Source

Source(1):

• Scientific Literature