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

ID: ALA4878030

PubChem CID: 164625818

Max Phase: Preclinical

Molecular Formula: C26H28N2O5

Molecular Weight: 448.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)COc2ccc(C(=O)Nc3cccc(C)c3C)cc2)c(OC)c1

Standard InChI:  InChI=1S/C26H28N2O5/c1-17-6-5-7-23(18(17)2)28-26(30)19-8-11-21(12-9-19)33-16-25(29)27-15-20-10-13-22(31-3)14-24(20)32-4/h5-14H,15-16H2,1-4H3,(H,27,29)(H,28,30)

Standard InChI Key:  PJYDTOLZKXRWMX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6322  -11.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0477  -11.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7052  -10.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8237   -9.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4117   -9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5324  -10.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2146  -13.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 28 23  1  0
 25 29  1  0
 24 30  1  0
 11 31  2  0
  1 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878030

   ---

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: 448.52

Molecular Weight (Monoisotopic): 448.1998

AlogP: 4.27

#Rotatable Bonds: 9

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.10

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.40

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