ID: ALA373924

Max Phase: Preclinical

Molecular Formula: C42H58F13N3O15

Molecular Weight: 1091.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(CC(=O)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)O2

Standard InChI:  InChI=1S/C42H58F13N3O15/c1-17-18(2)32-21(19(3)26(17)63)8-9-36(4,73-32)14-25(62)56-11-6-5-7-22(33(69)57-12-10-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55)58-34(70)30(67)27(64)23(13-20(61)15-59)71-35-31(68)29(66)28(65)24(16-60)72-35/h20,22-24,27-31,35,59-61,63-68H,5-16H2,1-4H3,(H,56,62)(H,57,69)(H,58,70)/t20-,22?,23+,24+,27+,28-,29-,30+,31+,35+,36?/m0/s1

Standard InChI Key:  QNRUNMHDSDXTJO-QWTSGUBASA-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: 1091.91

Molecular Weight (Monoisotopic): 1091.3660

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

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