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

ID: ALA4562381

Chembl Id: CHEMBL4562381

PubChem CID: 134500670

Max Phase: Preclinical

Molecular Formula: C12H18N6O5S2

Molecular Weight: 390.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12

Standard InChI:  InChI=1S/C12H18N6O5S2/c1-2-24-12-9-10(13)15-5-16-11(9)18(17-12)8-3-6(19)7(23-8)4-22-25(14,20)21/h5-8,19H,2-4H2,1H3,(H2,13,15,16)(H2,14,20,21)/t6-,7-,8+/m0/s1

Standard InChI Key:  BCXBJKSUTZHZCN-BIIVOSGPSA-N

Alternative Forms

1. Parent:

   

   ALA4562381

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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: 390.45

Molecular Weight (Monoisotopic): 390.0780

AlogP: -0.61

#Rotatable Bonds: 6

Polar Surface Area: 168.47

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 3.48

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.28

References

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

Source

Source(1):

• Patent Bioactivity Data