2-(7-(4-methoxyphenyl)heptyl)phenol

ID: ALA4217965

PubChem CID: 145967981

Max Phase: Preclinical

Molecular Formula: C20H26O2

Molecular Weight: 298.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCCCCCCc2ccccc2O)cc1

Standard InChI:  InChI=1S/C20H26O2/c1-22-19-15-13-17(14-16-19)9-5-3-2-4-6-10-18-11-7-8-12-20(18)21/h7-8,11-16,21H,2-6,9-10H2,1H3

Standard InChI Key:  OGLWBPXGSOGEAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.6349   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -9.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016   -9.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102   -9.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -8.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002   -8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -8.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -9.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -9.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -9.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -9.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196  -10.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4217965

   ---

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: 298.43

Molecular Weight (Monoisotopic): 298.1933

AlogP: 5.14

#Rotatable Bonds: 9

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: 0.19

References

1. McLane RD, Le Cozannet-Laidin L, Boyle MS, Lanzillotta L, Taylor ZL, Anthony SR, Tranter M, Onorato AJ..  (2018)  Synthesis and PGE2 inhibitory activity of novel diarylheptanoids.,  28  (3): [PMID:29290543] [10.1016/j.bmcl.2017.12.046]

Source

Source(1):

• Scientific Literature