[(2S,3S,5R)-5-(4-amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxytetrahydrofuran-2-yl]methyl sulfamate

ID: ALA4518182

Chembl Id: CHEMBL4518182

PubChem CID: 134501281

Max Phase: Preclinical

Molecular Formula: C11H16N6O5S

Molecular Weight: 344.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12

Standard InChI:  InChI=1S/C11H16N6O5S/c1-5-9-10(12)14-4-15-11(9)17(16-5)8-2-6(18)7(22-8)3-21-23(13,19)20/h4,6-8,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20)/t6-,7-,8+/m0/s1

Standard InChI Key:  JQCYYZZBPZNSNR-BIIVOSGPSA-N

Alternative Forms

1. Parent:

   

   ALA4518182

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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: 344.35

Molecular Weight (Monoisotopic): 344.0903

AlogP: -1.41

#Rotatable Bonds: 4

Polar Surface Area: 168.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 3.78

CX LogP: -1.64

CX LogD: -1.64

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.12

References

1.  (2018)  Atg7 inhibitors and the uses thereof, 

Source

Source(1):

• Patent Bioactivity Data