3-(6-amino-1-(cyclopentylmethyl)-1H-indol-3-yl)benzothioamide

ID: ALA4549587

PubChem CID: 132137297

Max Phase: Preclinical

Molecular Formula: C21H23N3S

Molecular Weight: 349.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)c1cccc(-c2cn(CC3CCCC3)c3cc(N)ccc23)c1

Standard InChI:  InChI=1S/C21H23N3S/c22-17-8-9-18-19(15-6-3-7-16(10-15)21(23)25)13-24(20(18)11-17)12-14-4-1-2-5-14/h3,6-11,13-14H,1-2,4-5,12,22H2,(H2,23,25)

Standard InChI Key:  HWOFGEHMUVGIAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2534   -5.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -7.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -6.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -5.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1099   -5.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -7.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -4.5525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -8.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -9.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6366   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -9.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9316   -9.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346   -9.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -8.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -9.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098  -10.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884  -10.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013  -11.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546  -11.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078  -11.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199  -10.7198    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
 12 19  1  0
 19 20  1  0
 16 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549587

   ---

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: 349.50

Molecular Weight (Monoisotopic): 349.1613

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 56.97

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 3.73

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -0.73

References

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

Source

Source(1):

• Patent Bioactivity Data