N-((3-(3-carbamothioylphenyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-indol-6-yl)methyl)-2-(1H-imidazol-4-yl)acetamide

ID: ALA4548847

PubChem CID: 138636803

Max Phase: Preclinical

Molecular Formula: C26H27N5O2S

Molecular Weight: 473.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNC(=O)Cc4c[nH]cn4)ccc23)c1

Standard InChI:  InChI=1S/C26H27N5O2S/c27-26(34)19-3-1-2-18(11-19)23-15-31(21-6-8-33-9-7-21)24-10-17(4-5-22(23)24)13-29-25(32)12-20-14-28-16-30-20/h1-5,10-11,14-16,21H,6-9,12-13H2,(H2,27,34)(H,28,30)(H,29,32)

Standard InChI Key:  OHSAIJCQSBWIQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.4794   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2081   -4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8971   -3.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6609   -6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0860   -7.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208   -8.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2349   -8.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8959   -7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951   -7.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6442   -8.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0251   -9.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3400   -9.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0068   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 27 29  1  0
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 32 33  1  0
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 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548847

   ---

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: 473.60

Molecular Weight (Monoisotopic): 473.1885

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 97.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.51

CX Basic pKa: 6.39

CX LogP: 2.69

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.00

References

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

Source

Source(1):

• Patent Bioactivity Data