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

ID: ALA4437838

Chembl Id: CHEMBL4437838

PubChem CID: 153295312

Max Phase: Preclinical

Molecular Formula: C16H17FN6O5S2

Molecular Weight: 456.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(Sc1ccc(F)cc1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1

Standard InChI:  InChI=1S/C16H17FN6O5S2/c17-8-1-3-9(4-2-8)29-16-13-14(18)20-7-21-15(13)23(22-16)12-5-10(24)11(28-12)6-27-30(19,25)26/h1-4,7,10-12,24H,5-6H2,(H2,18,20,21)(H2,19,25,26)/t10-,11-,12+/m0/s1

Standard InChI Key:  DVBGRGPNKCSMEL-SDDRHHMPSA-N

Alternative Forms

1. Parent:

   

   ALA4437838

   ---

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: 456.48

Molecular Weight (Monoisotopic): 456.0686

AlogP: 0.57

#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: 3.44

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.57

References

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

Source

Source(1):

• Patent Bioactivity Data