SID57261550

ID: ALA1603914

PubChem CID: 16297306

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCNC(=O)c1ccccc1)NC1CCCc2ccccc21

Standard InChI:  InChI=1S/C20H22N2O2/c23-19(13-14-21-20(24)16-8-2-1-3-9-16)22-18-12-6-10-15-7-4-5-11-17(15)18/h1-5,7-9,11,18H,6,10,12-14H2,(H,21,24)(H,22,23)

Standard InChI Key:  JXEDMUVDMHYPCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.0934    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 17  2  0
  3  6  1  0
  3 13  1  0
  4 17  1  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  2  0
  8 14  1  0
  9 12  1  0
 10 12  1  0
 11 15  1  0
 13 18  1  0
 14 15  2  0
 16 17  1  0
 16 20  2  0
 16 21  1  0
 18 19  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603914

   N-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays