ID: ALA380322

Max Phase: Preclinical

Molecular Formula: C35H52F13N3O13S2

Molecular Weight: 1033.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCC1CCSS1)NCCCCC(NC(=O)[C@H](O)[C@H](O)[C@@H](C[C@H](O)CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C35H52F13N3O13S2/c36-30(37,31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)48)9-11-50-27(61)18(6-3-4-10-49-21(55)7-2-1-5-17-8-12-65-66-17)51-28(62)25(59)22(56)19(13-16(54)14-52)63-29-26(60)24(58)23(57)20(15-53)64-29/h16-20,22-26,29,52-54,56-60H,1-15H2,(H,49,55)(H,50,61)(H,51,62)/t16-,17?,18?,19+,20+,22+,23-,24-,25+,26+,29+/m0/s1

Standard InChI Key:  LGDKIYOKOYNJMZ-YOZLRRDNSA-N

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

Properties

Molecular Weight: 1033.92

Molecular Weight (Monoisotopic): 1033.2734

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Ortial S, Durand G, Poeggeler B, Polidori A, Pappolla MA, Böker J, Hardeland R, Pucci B..  (2006)  Fluorinated amphiphilic amino acid derivatives as antioxidant carriers: a new class of protective agents.,  49  (9): [PMID:16640342] [10.1021/jm060027e]

Source

Source(1):

• Scientific Literature