3-(5-hydroxy-1H-indol-3-yl)benzothioamide

ID: ALA4524641

PubChem CID: 132137210

Max Phase: Preclinical

Molecular Formula: C15H12N2OS

Molecular Weight: 268.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)c1cccc(-c2c[nH]c3ccc(O)cc23)c1

Standard InChI:  InChI=1S/C15H12N2OS/c16-15(19)10-3-1-2-9(6-10)13-8-17-14-5-4-11(18)7-12(13)14/h1-8,17-18H,(H2,16,19)

Standard InChI Key:  GQEYCSZFVPAZJV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   15.3890   -3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879   -4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0959   -5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8027   -3.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941   -3.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2182   -3.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0957   -5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -2.5980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368   -6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6892   -7.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7590   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5075   -7.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0512   -7.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8464   -7.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0951   -6.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5498   -6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8936   -6.6072    0.0000 O   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
  3  9  1  0
  7 10  2  0
  9 11  2  0
 11 12  1  0
 12 14  1  0
 13  9  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524641

   ---

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: 268.34

Molecular Weight (Monoisotopic): 268.0670

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 62.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.53

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -0.09

References

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

Source

Source(1):

• Patent Bioactivity Data