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

ID: ALA4462359

Chembl Id: CHEMBL4462359

PubChem CID: 147538678

Max Phase: Preclinical

Molecular Formula: C17H20N6O5S2

Molecular Weight: 452.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C17H20N6O5S2/c1-9-2-4-10(5-3-9)29-17-14-15(18)20-8-21-16(14)23(22-17)13-6-11(24)12(28-13)7-27-30(19,25)26/h2-5,8,11-13,24H,6-7H2,1H3,(H2,18,20,21)(H2,19,25,26)/t11-,12-,13+/m0/s1

Standard InChI Key:  FOLVWTRUBGSTBX-RWMBFGLXSA-N

Alternative Forms

1. Parent:

   

   ALA4462359

   ---

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: 452.52

Molecular Weight (Monoisotopic): 452.0937

AlogP: 0.74

#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: 1.52

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.40

References

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

Source

Source(1):

• Patent Bioactivity Data