SID47197215

ID: ALA1604714

PubChem CID: 23723443

Max Phase: Preclinical

Molecular Formula: C23H34N2O3

Molecular Weight: 386.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(C)=O

Standard InChI:  InChI=1S/C23H34N2O3/c1-18(26)9-10-23(27)25(12-13-28-2)17-19-6-5-11-24(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-8,19,22H,5-6,9-17H2,1-2H3

Standard InChI Key:  OJPPUOOZXSETBC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.7732    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    1.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0
  2 24  1  0
  2 28  1  0
  3 26  2  0
  4  6  1  0
  4 11  1  0
  4 13  1  0
  5 16  1  0
  5 21  1  0
  5 22  1  0
  6  9  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
  7 14  2  0
  8 10  1  0
  8 15  2  0
 11 12  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 17 18  1  0
 19 20  2  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604714

   N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-4-oxopentanamide

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: 386.54

Molecular Weight (Monoisotopic): 386.2569

AlogP: 2.71

#Rotatable Bonds: 9

Polar Surface Area: 49.85

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 2.17

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays