1-(2-isopropylphenoxy)-3-(1-methylpiperidin-4-ylamino)propan-2-ol

ID: ALA1083670

PubChem CID: 46889770

Max Phase: Preclinical

Molecular Formula: C18H30N2O2

Molecular Weight: 306.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccccc1OCC(O)CNC1CCN(C)CC1

Standard InChI:  InChI=1S/C18H30N2O2/c1-14(2)17-6-4-5-7-18(17)22-13-16(21)12-19-15-8-10-20(3)11-9-15/h4-7,14-16,19,21H,8-13H2,1-3H3

Standard InChI Key:  YIUWNBCQCZLUCK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.4233   -7.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1368   -6.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -5.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656   -6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9944   -6.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2753   -4.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7072   -5.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4231   -6.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4174   -5.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147   -4.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6989   -4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4169   -6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1285   -7.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8465   -6.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8481   -6.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1319   -5.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   -7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  1  2  2  0
 12 13  1  0
  4  5  1  0
 11  1  1  0
  5  6  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  6  7  1  0
 14 16  1  0
 10 17  1  0
  3 13  2  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083670

   1-(2-Isopropylphenoxy)-3-(1-methylpiperidin-4-ylamino)propan-2-ol

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: 306.45

Molecular Weight (Monoisotopic): 306.2307

AlogP: 2.23

#Rotatable Bonds: 7

Polar Surface Area: 44.73

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 2.09

CX LogD: -0.28

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.68

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

Source

Source(1):

• Scientific Literature