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

ID: ALA4788798

PubChem CID: 162669010

Max Phase: Preclinical

Molecular Formula: C26H30N2O7S

Molecular Weight: 514.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N(C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1OCc1cc(OC)ccc1OC

Standard InChI:  InChI=1S/C26H30N2O7S/c1-6-36(30,31)28(2)23-13-9-20(27-26(29)18-7-10-21(32-3)11-8-18)16-25(23)35-17-19-15-22(33-4)12-14-24(19)34-5/h7-16H,6,17H2,1-5H3,(H,27,29)

Standard InChI Key:  FIQDGCIYCNETRN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4788798

   ---

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: 514.60

Molecular Weight (Monoisotopic): 514.1774

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 103.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.18

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