N-(2,3-dimethylphenyl)-4-(2-(4-methylbenzylamino)-2-oxoethoxy)benzamide

ID: ALA4865905

PubChem CID: 164620107

Max Phase: Preclinical

Molecular Formula: C25H26N2O3

Molecular Weight: 402.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)COc2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1

Standard InChI:  InChI=1S/C25H26N2O3/c1-17-7-9-20(10-8-17)15-26-24(28)16-30-22-13-11-21(12-14-22)25(29)27-23-6-4-5-18(2)19(23)3/h4-14H,15-16H2,1-3H3,(H,26,28)(H,27,29)

Standard InChI Key:  SHXOPKCMCHFEJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.9001  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9001  -10.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1886  -10.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4836  -10.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4836  -11.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7761  -10.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6084  -11.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3155  -11.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0238  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7309  -11.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4392  -11.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1463  -11.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8518  -11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5576  -11.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5576  -10.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8442  -10.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1463  -10.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2641  -10.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2641   -9.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9730  -10.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6795  -10.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3855  -10.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0916  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0916   -9.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3758   -9.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6795   -9.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8002  -10.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3855  -11.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0238  -12.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
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  9 10  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 23 29  1  0
 10 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865905

   ---

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: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.65

References

1. Turgutalp B, Uslu M, Helvacioglu S, Charehsaz M, Gurdal EE, Sippl W, Kocabas F, Yarim M..  (2021)  Lead Optimization and Structure-Activity Relationship Studies on Myeloid Ecotropic Viral Integration Site 1 Inhibitor.,  64  (19.0): [PMID:34542289] [10.1021/acs.jmedchem.1c00972]

Source

Source(1):

• Scientific Literature