N-[1-(anilinocarbonyl)-2-methylpropyl]-2-[(4-methoxybenzoyl)amino]benzamide

ID: ALA4577661

Cas Number: 345237-92-5

PubChem CID: 2868215

Max Phase: Preclinical

Molecular Formula: C26H27N3O4

Molecular Weight: 445.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)Nc2ccccc2)C(C)C)cc1

Standard InChI:  InChI=1S/C26H27N3O4/c1-17(2)23(26(32)27-19-9-5-4-6-10-19)29-25(31)21-11-7-8-12-22(21)28-24(30)18-13-15-20(33-3)16-14-18/h4-17,23H,1-3H3,(H,27,32)(H,28,30)(H,29,31)

Standard InChI Key:  XVIULLVMDNLWKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8908   -6.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -5.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -7.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216   -7.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -5.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -6.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358   -6.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   -6.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8435   -5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -4.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335   -7.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401   -7.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378   -8.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489   -7.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271   -8.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -9.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316  -10.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5428   -9.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419   -8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8304  -10.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220  -11.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 10  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 29 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577661

   N-(1-anilino-3-methyl-1-oxobutan-2-yl)-2-[(4-methoxybenzoyl)amino]benzamide

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: 445.52

Molecular Weight (Monoisotopic): 445.2002

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.18

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data