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

ID: ALA4471426

Chembl Id: CHEMBL4471426

PubChem CID: 153295265

Max Phase: Preclinical

Molecular Formula: C15H16ClN7O5S2

Molecular Weight: 473.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1

Standard InChI:  InChI=1S/C15H16ClN7O5S2/c16-7-1-2-10(19-4-7)29-15-12-13(17)20-6-21-14(12)23(22-15)11-3-8(24)9(28-11)5-27-30(18,25)26/h1-2,4,6,8-9,11,24H,3,5H2,(H2,17,20,21)(H2,18,25,26)/t8-,9-,11+/m0/s1

Standard InChI Key:  GWQUWSKOAWKSLX-ATZCPNFKSA-N

Alternative Forms

1. Parent:

   

   ALA4471426

   ---

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: 473.92

Molecular Weight (Monoisotopic): 473.0343

AlogP: 0.48

#Rotatable Bonds: 6

Polar Surface Area: 181.36

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 3.42

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data