2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluoro-tetradecylamino)-N-hexadecyl-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-propionamide (II-GalSer[C16][F8C7])

ID: ALA1159415

PubChem CID: 46905088

Max Phase: Preclinical

Molecular Formula: C39H61F17N2O7

Molecular Weight: 992.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C39H61F17N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-22-58-30(63)25(24-64-31-29(62)28(61)27(60)26(23-59)65-31)57-21-18-16-14-17-20-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h25-29,31,57,59-62H,2-24H2,1H3,(H,58,63)/t25?,26-,27+,28+,29-,31-/m1/s1

Standard InChI Key:  FCKVITYFORVTMO-HFRRIYTJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1159415

   2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecylamino)-N-hexadecyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide

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: 992.89

Molecular Weight (Monoisotopic): 992.4207

AlogP: 9.32

#Rotatable Bonds: 34

Polar Surface Area: 140.51

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 8.51

CX LogP: 10.65

CX LogD: 9.51

Aromatic Rings: ┄

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.41

References

1. Faroux-Corlay B, Greiner J, Terreux R, Cabrol-Bass D, Aubertin AM, Vierling P, Fantini J..  (2001)  Amphiphilic anionic analogues of galactosylceramide: synthesis, anti-HIV-1 activity, and gp120 binding.,  44  (13): [PMID:11405656] [10.1021/jm0011124]

Source

Source(1):

• Scientific Literature