2-(tetraphen-7-yl)benzoic acid

ID: ALA4475971

PubChem CID: 253404

Max Phase: Preclinical

Molecular Formula: C25H16O2

Molecular Weight: 348.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1-c1c2ccccc2cc2c1ccc1ccccc12

Standard InChI:  InChI=1S/C25H16O2/c26-25(27)22-12-6-5-11-20(22)24-19-10-4-2-8-17(19)15-23-18-9-3-1-7-16(18)13-14-21(23)24/h1-15H,(H,26,27)

Standard InChI Key:  YVXHAGSYJGTKJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   16.8551   -7.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8551   -5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5604   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588   -6.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2630   -7.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9693   -6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2622   -5.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9639   -5.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1498   -6.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1524   -5.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -6.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4476   -7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7419   -5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4466   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4502   -4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7498   -4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0444   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8563   -7.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465   -8.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1474   -9.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8562   -9.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5657   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2671   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9767   -8.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6675   -7.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0
  9  1  1  0
  1  4  2  0
  3  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  8  1  0
  7  3  1  0
  7  8  2  0
  9 10  2  0
 10 14  1  0
 13 11  1  0
 11 12  2  0
 12  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475971

   2-Benzo[a]anthracen-7-ylbenzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.40

Molecular Weight (Monoisotopic): 348.1150

AlogP: 6.51

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.63

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 2.91

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: 0.09

References

1.  (2016)  Sos1 inhibitors for cancer treatment, 

Source

Source(1):

• Patent Bioactivity Data