{(1R,2R,3S,4R)-4-[(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

ID: ALA4518934

PubChem CID: 59671291

Max Phase: Preclinical

Molecular Formula: C18H24N6O5S

Molecular Weight: 436.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)n2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H24N6O5S/c19-30(27,28)29-8-11-7-14(16(26)15(11)25)23-18-21-9-20-17(24-18)22-13-6-5-10-3-1-2-4-12(10)13/h1-4,9,11,13-16,25-26H,5-8H2,(H2,19,27,28)(H2,20,21,22,23,24)/t11-,13+,14-,15-,16+/m1/s1

Standard InChI Key:  FSYKKLNANVZOPY-ZIRHEVKLSA-N

Molfile:  

 
     RDKit          2D

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   32.2992   -5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5931   -6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8780   -6.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2113   -8.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2841   -7.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5592   -6.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8669   -7.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7719   -8.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7752   -8.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9437   -7.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2356   -7.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 30  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4518934

   [(1R,2R,3S,4R)-4-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

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: 436.49

Molecular Weight (Monoisotopic): 436.1529

AlogP: -0.29

#Rotatable Bonds: 7

Polar Surface Area: 172.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 6.21

CX LogP: 0.08

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 0.02

References

1.  (2013)  Inhibitors of nedd8-activating enzyme, 

Source

Source(1):

• Patent Bioactivity Data