SID87349809

ID: ALA1736103

PubChem CID: 44602312

Max Phase: Preclinical

Molecular Formula: C26H24N2O2

Molecular Weight: 396.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCCC1Cc1ccccc1

Standard InChI:  InChI=1S/C26H24N2O2/c29-26(28-15-7-6-11-20(28)17-19-9-2-1-3-10-19)22-18-24(25-14-8-16-30-25)27-23-13-5-4-12-21(22)23/h1-5,8-10,12-14,16,18,20H,6-7,11,15,17H2

Standard InChI Key:  FBBYCOPRFSLPDK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.0101   -0.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -4.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 11  1  0
  2 24  1  0
  3  8  1  0
  3 12  1  0
  3 15  1  0
  4  7  2  0
  4  9  1  0
  5  6  2  0
  5  8  1  0
  5 10  1  0
  6  7  1  0
  6 13  1  0
  7 14  1  0
  9 10  2  0
  9 11  1  0
 11 17  2  0
 12 19  1  0
 12 20  1  0
 13 16  2  0
 14 18  2  0
 15 21  1  0
 16 18  1  0
 17 25  1  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 22 26  2  0
 22 27  1  0
 24 25  2  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736103

   (2-Benzylpiperidino)-[2-(2-furyl)-4-quinolyl]methanone

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: 396.49

Molecular Weight (Monoisotopic): 396.1838

AlogP: 5.73

#Rotatable Bonds: 4

Polar Surface Area: 46.34

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.28

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays