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

ID: ALA4587921

Chembl Id: CHEMBL4587921

PubChem CID: 134501147

Max Phase: Preclinical

Molecular Formula: C10H14N6O5S

Molecular Weight: 330.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1cnn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1

Standard InChI:  InChI=1S/C10H14N6O5S/c11-9-5-2-15-16(10(5)14-4-13-9)8-1-6(17)7(21-8)3-20-22(12,18)19/h2,4,6-8,17H,1,3H2,(H2,11,13,14)(H2,12,18,19)/t6-,7-,8+/m0/s1

Standard InChI Key:  RTFNMQRUCBSQQW-BIIVOSGPSA-N

Alternative Forms

1. Parent:

   

   ALA4587921

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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: 330.33

Molecular Weight (Monoisotopic): 330.0746

AlogP: -1.72

#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: 3.94

CX LogP: -1.77

CX LogD: -1.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.11

References

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

Source

Source(1):

• Patent Bioactivity Data