N-(3-(2,5-dimethoxybenzyloxy)-4-(ethylsulfonamido)phenyl)-4-methoxybenzamide

ID: ALA4754687

PubChem CID: 162654883

Max Phase: Preclinical

Molecular Formula: C25H28N2O7S

Molecular Weight: 500.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1OCc1cc(OC)ccc1OC

Standard InChI:  InChI=1S/C25H28N2O7S/c1-5-35(29,30)27-22-12-8-19(26-25(28)17-6-9-20(31-2)10-7-17)15-24(22)34-16-18-14-21(32-3)11-13-23(18)33-4/h6-15,27H,5,16H2,1-4H3,(H,26,28)

Standard InChI Key:  FBNFIWKETUMPPR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.2135   -5.1797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4253   -5.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9486   -4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4754687

   ---

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: 500.57

Molecular Weight (Monoisotopic): 500.1617

AlogP: 4.31

#Rotatable Bonds: 11

Polar Surface Area: 112.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.20

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.41

References

1. Li Y,Orahoske CM,Geldenhuys WJ,Bhattarai A,Sabbagh A,Bobba V,Salem FM,Zhang W,Shukla GC,Lathia JD,Wang B,Su B.  (2021)  Small-Molecule HSP27 Inhibitor Abolishes Androgen Receptors in Glioblastoma.,  64  (3.0): [PMID:33523674] [10.1021/acs.jmedchem.0c01537]

Source

Source(1):

• Scientific Literature