4'-hydroxy-2',6'-dimethylbiphenyl-3-carbothioamide

ID: ALA4547912

PubChem CID: 132137294

Max Phase: Preclinical

Molecular Formula: C15H15NOS

Molecular Weight: 257.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1-c1cccc(C(N)=S)c1

Standard InChI:  InChI=1S/C15H15NOS/c1-9-6-13(17)7-10(2)14(9)11-4-3-5-12(8-11)15(16)18/h3-8,17H,1-2H3,(H2,16,18)

Standard InChI Key:  UHZNIUJZYQDIJE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.9299   -7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368   -8.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366   -9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290   -9.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285  -10.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -7.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3484   -7.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511  -10.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -7.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452   -5.9113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383  -11.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221   -9.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 10  2  0
  9  4  2  0
  4  1  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 12  1  0
 11  5  1  0
  9 10  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 11 17  1  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547912

   ---

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: 257.36

Molecular Weight (Monoisotopic): 257.0874

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 46.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -0.07

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data