5-(4-hydroxy-2-methylphenyl)pyridine-3-carbothioamide

ID: ALA4548016

PubChem CID: 132137105

Max Phase: Preclinical

Molecular Formula: C13H12N2OS

Molecular Weight: 244.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)ccc1-c1cncc(C(N)=S)c1

Standard InChI:  InChI=1S/C13H12N2OS/c1-8-4-11(16)2-3-12(8)9-5-10(13(14)17)7-15-6-9/h2-7,16H,1H3,(H2,14,17)

Standard InChI Key:  YPFSRSGPABZLTN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.3256   -5.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -6.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -6.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394   -5.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -5.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548   -5.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424   -4.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -7.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -8.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   -9.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -8.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332  -10.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -7.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548016

   ---

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: 244.32

Molecular Weight (Monoisotopic): 244.0670

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.85

CX Basic pKa: 3.91

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.51

References

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

Source

Source(1):

• Patent Bioactivity Data