(2R,3S,4R,5R,6R)-5-amino-6-((S)-3-(hexadecyloxy)-2-methoxypropoxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol

ID: ALA4210031

PubChem CID: 10791278

Max Phase: Preclinical

Molecular Formula: C26H53NO7

Molecular Weight: 491.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC

Standard InChI:  InChI=1S/C26H53NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-23(27)25(30)24(29)22(18-28)34-26/h21-26,28-30H,3-20,27H2,1-2H3/t21-,22+,23+,24+,25+,26+/m0/s1

Standard InChI Key:  PMGMQSZUZOMTRF-QVIYTQOKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4210031

   (2R,3S,4R,5R,6R)-5-amino-6-[(2S)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 491.71

Molecular Weight (Monoisotopic): 491.3822

AlogP: 3.28

#Rotatable Bonds: 22

Polar Surface Area: 123.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 8.13

CX LogP: 4.23

CX LogD: 3.43

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: 1.02

References

1.  (2016)  7  (11): [10.1039/C6MD00328A]

Source

Source(1):

• Scientific Literature