N-(2-{2-[4-(4-bromobenzoyl)-2-methyl-phenoxy]-acetylamino}-phenyl)-2-[2-methyl-4-(2-methylbenzoyl)-phenoxy]-acetamide

ID: ALA3794405

PubChem CID: 127027906

Max Phase: Preclinical

Molecular Formula: C39H33BrN2O6

Molecular Weight: 705.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)c2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2C)cc1C

Standard InChI:  InChI=1S/C39H33BrN2O6/c1-24-8-4-5-9-31(24)39(46)29-15-19-35(26(3)21-29)48-23-37(44)42-33-11-7-6-10-32(33)41-36(43)22-47-34-18-14-28(20-25(34)2)38(45)27-12-16-30(40)17-13-27/h4-21H,22-23H2,1-3H3,(H,41,43)(H,42,44)

Standard InChI Key:  BZPIOZCQYILNHG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3794405

   ---

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: 705.61

Molecular Weight (Monoisotopic): 704.1522

AlogP: 7.87

#Rotatable Bonds: 12

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 8.71

CX LogD: 8.71

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.86

References

1. Zabiulla, Shamanth Neralagundi HG, Bushra Begum A, Prabhakar BT, Khanum SA..  (2016)  Design and synthesis of diamide-coupled benzophenones as potential anticancer agents.,  115  [PMID:27027818] [10.1016/j.ejmech.2016.03.040]

Source

Source(1):

• Scientific Literature