SID87349808

ID: ALA1729929

PubChem CID: 44602311

Max Phase: Preclinical

Molecular Formula: C25H22N2O2

Molecular Weight: 382.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCC(c2ccccc2)C1

Standard InChI:  InChI=1S/C25H22N2O2/c28-25(27-14-6-10-19(17-27)18-8-2-1-3-9-18)21-16-23(24-13-7-15-29-24)26-22-12-5-4-11-20(21)22/h1-5,7-9,11-13,15-16,19H,6,10,14,17H2

Standard InChI Key:  SCYSHHPDAGCMGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.8869    3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 23  1  0
  2  9  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 14  1  0
  4 16  1  0
  5  6  2  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  6 12  1  0
  7 13  1  0
  8 10  2  0
  8 11  1  0
 11 18  2  0
 12 17  2  0
 13 19  2  0
 14 15  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 17 19  1  0
 18 24  1  0
 20 25  2  0
 20 26  1  0
 21 22  1  0
 23 24  2  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1729929

   [2-(2-Furyl)-4-quinolyl]-(3-phenylpiperidino)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: 382.46

Molecular Weight (Monoisotopic): 382.1681

AlogP: 5.51

#Rotatable Bonds: 3

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: 0.29

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays