N-(2-(Dibenzylamino)-2-oxoethyl)-4-(methylsulfonyl)-3-nitrobenzamide

ID: ALA2348874

Chembl Id: CHEMBL2348874

PubChem CID: 71571067

Max Phase: Preclinical

Molecular Formula: C24H23N3O6S

Molecular Weight: 481.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H23N3O6S/c1-34(32,33)22-13-12-20(14-21(22)27(30)31)24(29)25-15-23(28)26(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3,(H,25,29)

Standard InChI Key:  KULMLMNWACXWQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2348874

   N-[2-(dibenzylamino)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide

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: 481.53

Molecular Weight (Monoisotopic): 481.1308

AlogP: 2.96

#Rotatable Bonds: 9

Polar Surface Area: 126.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.66

References

1. Hwang JY, Attia RR, Carrillo AK, Connelly MC, Guy RK..  (2013)  Synthesis and evaluation of methylsulfonylnitrobenzamides (MSNBAs) as inhibitors of the thyroid hormone receptor-coactivator interaction.,  23  (6): [PMID:23414840] [10.1016/j.bmcl.2012.12.055]

Source

Source(1):

• Scientific Literature