4-(Diethylamino)-N-(2,3-dihydro-1H-inden-5-yl)benzamide

ID: ALA4535829

PubChem CID: 141729754

Max Phase: Preclinical

Molecular Formula: C20H24N2O

Molecular Weight: 308.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1

Standard InChI:  InChI=1S/C20H24N2O/c1-3-22(4-2)19-12-9-16(10-13-19)20(23)21-18-11-8-15-6-5-7-17(15)14-18/h8-14H,3-7H2,1-2H3,(H,21,23)

Standard InChI Key:  FNCRLMBCXJUDJA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   26.5903   -9.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0123   -9.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2996   -9.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0151  -10.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3042  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4718  -11.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2864  -11.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6236  -11.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8784   -9.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1666   -9.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4588   -9.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1668  -10.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4623   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7512   -8.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0385   -8.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0413   -9.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7530   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3260   -8.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3247   -7.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6148   -8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9023   -8.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6122   -6.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535829

   ---

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: 308.43

Molecular Weight (Monoisotopic): 308.1889

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.01

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.56

References

1. Qiu Y, Xiao Z, Wang Y, Zhang D, Zhang W, Wang G, Chen W, Liang G, Li X, Zhang Y, Liu Z..  (2019)  Optimization and anti-inflammatory evaluation of methyl gallate derivatives as a myeloid differentiation protein 2 inhibitor.,  27  (20): [PMID:31466835] [10.1016/j.bmc.2019.115049]

Source

Source(1):

• Scientific Literature