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

ID: ALA5078830

PubChem CID: 151597392

Max Phase: Preclinical

Molecular Formula: C23H35ClN4O11

Molecular Weight: 579.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNC(=O)[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)NC(=O)CCl

Standard InChI:  InChI=1S/C23H35ClN4O11/c1-6-7-25-22(35)15(27-18(34)9-24)8-17(33)28-23-19(26-11(2)29)21(38-14(5)32)20(37-13(4)31)16(39-23)10-36-12(3)30/h15-16,19-21,23H,6-10H2,1-5H3,(H,25,35)(H,26,29)(H,27,34)(H,28,33)/t15-,16+,19+,20+,21+,23+/m0/s1

Standard InChI Key:  QJTFDUPWBXXTBO-YXSTWSFQSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5078830

   ---

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: 579.00

Molecular Weight (Monoisotopic): 578.1991

AlogP: -1.60

#Rotatable Bonds: 13

Polar Surface Area: 204.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.94

CX Basic pKa: ┄

CX LogP: -2.53

CX LogD: -2.53

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 0.46

References

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

Source

Source(1):

• Patent Bioactivity Data