N-(2,3-Dihydro-1H-inden-5-yl)-3-(pyrrolidin-1-yl)benzamide

ID: ALA4534267

PubChem CID: 141729761

Max Phase: Preclinical

Molecular Formula: C20H22N2O

Molecular Weight: 306.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)CCC2)c1cccc(N2CCCC2)c1

Standard InChI:  InChI=1S/C20H22N2O/c23-20(21-18-10-9-15-5-3-6-16(15)13-18)17-7-4-8-19(14-17)22-11-1-2-12-22/h4,7-10,13-14H,1-3,5-6,11-12H2,(H,21,23)

Standard InChI Key:  KXHGCGLNPCMHGE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   34.8489  -20.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8478  -21.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2709  -20.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5581  -20.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2737  -21.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5628  -21.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7304  -22.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5450  -22.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8781  -22.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1370  -20.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4252  -20.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7133  -20.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4254  -21.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7167  -19.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0056  -19.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2970  -19.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2999  -20.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0074  -20.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0027  -18.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6633  -17.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4100  -17.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5927  -17.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3411  -17.8096    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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534267

   ---

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: 306.41

Molecular Weight (Monoisotopic): 306.1732

AlogP: 4.03

#Rotatable Bonds: 3

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: 3.78

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.69

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