(2R,3S,4R,5R,6R)-5-Acetamido-2-(acetoxymethyl)-6-((S)-4-oxo-4-(propylamino)-3-(vinylsulfonamido)butanamido)tetrahydro-2H-pyran-3,4-diyldiacetate

ID: ALA5085164

Chembl Id: CHEMBL5085164

PubChem CID: 152243017

Max Phase: Preclinical

Molecular Formula: C23H36N4O12S

Molecular Weight: 592.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CS(=O)(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)NCCC

Standard InChI:  InChI=1S/C23H36N4O12S/c1-7-9-24-22(33)16(27-40(34,35)8-2)10-18(32)26-23-19(25-12(3)28)21(38-15(6)31)20(37-14(5)30)17(39-23)11-36-13(4)29/h8,16-17,19-21,23,27H,2,7,9-11H2,1,3-6H3,(H,24,33)(H,25,28)(H,26,32)/t16-,17+,19+,20+,21+,23+/m0/s1

Standard InChI Key:  WDSSKAAQUZRHKY-GYXCGWDCSA-N

Alternative Forms

1. Parent:

   

   ALA5085164

   ---

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: 592.62

Molecular Weight (Monoisotopic): 592.2050

AlogP: -1.89

#Rotatable Bonds: 14

Polar Surface Area: 221.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.26

CX Basic pKa: ┄

CX LogP: -2.84

CX LogD: -2.85

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: 0.40

References

1.  (2021)  Inhibition of ngly1 for the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data