biphenyl-4-carboxylic acid 4-hydroxy-butyl ester

ID: ALA216792

Cas Number: 521294-19-9

PubChem CID: 9900107

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCCCCO)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C17H18O3/c18-12-4-5-13-20-17(19)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11,18H,4-5,12-13H2

Standard InChI Key:  ODVRBGUFYYVDEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.8887  -10.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148  -10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -9.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -8.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -9.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050  -10.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114  -10.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -9.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -8.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -9.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657  -10.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -8.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -7.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699   -7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  6 10  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  3 13  1  0
 10 11  1  0
 13 14  2  0
  5  6  2  0
 13 15  1  0
 11 12  2  0
 15 16  1  0
 12  7  1  0
 16 17  1  0
  6  1  1  0
 17 18  1  0
  1  2  2  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA216792

   (1,1'-Biphenyl)-4-carboxylic acid, 4-hydroxybutyl ester

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: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 3.28

#Rotatable Bonds: 6

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -0.07

References

1. Greig IR, Idris AI, Ralston SH, van't Hof RJ..  (2006)  Development and characterization of biphenylsulfonamides as novel inhibitors of bone resorption.,  49  (25): [PMID:17149877] [10.1021/jm051236m]

Source

Source(1):

• Scientific Literature