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

ID: ALA4461121

Chembl Id: CHEMBL4461121

PubChem CID: 134500756

Max Phase: Preclinical

Molecular Formula: C12H16F2N6O5S2

Molecular Weight: 426.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(SCC(F)F)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1

Standard InChI:  InChI=1S/C12H16F2N6O5S2/c13-7(14)3-26-12-9-10(15)17-4-18-11(9)20(19-12)8-1-5(21)6(25-8)2-24-27(16,22)23/h4-8,21H,1-3H2,(H2,15,17,18)(H2,16,22,23)/t5-,6-,8+/m0/s1

Standard InChI Key:  YUJYQVRWHHVBKK-VMHSAVOQSA-N

Alternative Forms

1. Parent:

   

   ALA4461121

   ---

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: 426.43

Molecular Weight (Monoisotopic): 426.0592

AlogP: -0.37

#Rotatable Bonds: 7

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: -0.57

CX LogD: -0.57

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.28

References

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

Source

Source(1):

• Patent Bioactivity Data