3-(6-((methylamino)methyl)-1H-indol-3-yl)benzothioamide

ID: ALA4547128

PubChem CID: 132137173

Max Phase: Preclinical

Molecular Formula: C17H17N3S

Molecular Weight: 295.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1

Standard InChI:  InChI=1S/C17H17N3S/c1-19-9-11-5-6-14-15(10-20-16(14)7-11)12-3-2-4-13(8-12)17(18)21/h2-8,10,19-20H,9H2,1H3,(H2,18,21)

Standard InChI Key:  AOIMBJBYHPHQKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.7995   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2161   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2133   -3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   -3.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5062   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9164   -2.4164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -6.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997   -6.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695   -6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9180   -6.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -7.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   -7.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5057   -6.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055   -7.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551   -8.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1036   -9.3667    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
  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
 16 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547128

   ---

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: 295.41

Molecular Weight (Monoisotopic): 295.1143

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 53.84

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 9.42

CX LogP: 3.02

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -0.34

References

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

Source

Source(1):

• Patent Bioactivity Data