ID: ALA206949

Max Phase: Preclinical

Molecular Formula: C37H49F13N4O14

Molecular Weight: 1020.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccc(CNC(=O)CC(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/C37H49F13N4O14/c1-31(2,3)54(66)13-17-6-4-16(5-7-17)12-52-22(58)11-19(28(64)51-9-8-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50)53-29(65)26(62)23(59)20(10-18(57)14-55)67-30-27(63)25(61)24(60)21(15-56)68-30/h4-7,13,18-21,23-27,30,55-57,59-63H,8-12,14-15H2,1-3H3,(H,51,64)(H,52,58)(H,53,65)/b54-13-/t18-,19?,20+,21+,23+,24-,25-,26+,27+,30+/m0/s1

Standard InChI Key:  CFSSANMHQWMCTD-SRZJADPBSA-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: 1020.79

Molecular Weight (Monoisotopic): 1020.3038

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