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

ID: ALA4532458

Chembl Id: CHEMBL4532458

PubChem CID: 134500689

Max Phase: Preclinical

Molecular Formula: C11H13F3N6O5S

Molecular Weight: 398.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H13F3N6O5S/c12-11(13,14)8-7-9(15)17-3-18-10(7)20(19-8)6-1-4(21)5(25-6)2-24-26(16,22)23/h3-6,21H,1-2H2,(H2,15,17,18)(H2,16,22,23)/t4-,5-,6+/m0/s1

Standard InChI Key:  YJFDMVOGTJSYBI-HCWXCVPCSA-N

Alternative Forms

1. Parent:

   

   ALA4532458

   ---

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: 398.32

Molecular Weight (Monoisotopic): 398.0620

AlogP: -0.70

#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: 3.27

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.23

References

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

Source

Source(1):

• Patent Bioactivity Data