(R)-1-(4'-fluoro-3,5-diisopropyl-6-propyl-[1,1'-biphenyl]-2-yl)ethan-1-ol

ID: ALA5277926

Max Phase: Preclinical

Molecular Formula: C23H31FO

Molecular Weight: 342.50

Names and Identifiers

Canonical SMILES:  CCCc1c(C(C)C)cc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3/t16-/m1/s1

Standard InChI Key:  VDTWKXAPIQBOMO-MRXNPFEDSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.0721    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.8881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
  7 12  1  0
 12 11  2  0
  2 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5277926

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.50

Molecular Weight (Monoisotopic): 342.2359

AlogP: 6.75

#Rotatable Bonds: 6

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.30

CX LogD: 7.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.19

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature