SID24783788

ID: ALA1603442

PubChem CID: 16188251

Max Phase: Preclinical

Molecular Formula: C20H28N2O2

Molecular Weight: 328.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(Cc2cccc(-c3ccco3)c2)CC1CCO

Standard InChI:  InChI=1S/C20H28N2O2/c1-16(2)22-10-9-21(15-19(22)8-11-23)14-17-5-3-6-18(13-17)20-7-4-12-24-20/h3-7,12-13,16,19,23H,8-11,14-15H2,1-2H3

Standard InChI Key:  RVDYIGTWGYRGGN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.3265   -4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    2.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 20  1  0
  2 24  1  0
  3  5  1  0
  3 12  1  0
  3 14  1  0
  4  8  1  0
  4  9  1  0
  4 13  1  0
  5  8  1  0
  5 17  1  0
  6 10  1  0
  6 11  2  0
  6 15  1  0
  7  9  1  0
  7 11  1  0
  7 16  2  0
 10 18  2  0
 12 13  1  0
 14 22  1  0
 14 23  1  0
 15 19  2  0
 16 19  1  0
 17 24  1  0
 18 21  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603442

   2-{4-[3-(2-Furyl)benzyl]-1-isopropylpiperazin-2-yl}ethanol

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: 328.46

Molecular Weight (Monoisotopic): 328.2151

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 39.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 2.67

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays