ID: ALA269248

Max Phase: Preclinical

Molecular Formula: C39H53F13N4O14

Molecular Weight: 1048.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccc(C(=O)NCCCCC(NC(=O)[C@H](O)[C@H](O)[C@@H](C[C@H](O)CO)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C39H53F13N4O14/c1-33(2,3)56(68)15-18-7-9-19(10-8-18)29(65)53-12-5-4-6-21(30(66)54-13-11-34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)52)55-31(67)27(63)24(60)22(14-20(59)16-57)69-32-28(64)26(62)25(61)23(17-58)70-32/h7-10,15,20-28,32,57-64H,4-6,11-14,16-17H2,1-3H3,(H,53,65)(H,54,66)(H,55,67)/b56-15-/t20-,21?,22+,23+,24+,25-,26-,27+,28+,32+/m0/s1

Standard InChI Key:  MMURAPOEGLXZSS-URVZHFKZSA-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: 1048.84

Molecular Weight (Monoisotopic): 1048.3351

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