Cyclosporin A derivative

ID: ALA2372796

Chembl Id: CHEMBL2372796

PubChem CID: 73350303

Max Phase: Preclinical

Molecular Formula: C69H125N11O13Si

Molecular Weight: 1344.91

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H]2OC23CC3)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

Standard InChI:  InChI=1S/C69H125N11O13Si/c1-29-47-63(87)74(20)37-53(81)75(21)48(32-38(2)3)60(84)73-54(42(10)11)66(90)76(22)49(33-39(4)5)59(83)70-45(15)58(82)71-46(16)62(86)77(23)50(34-40(6)7)64(88)78(24)51(35-41(8)9)65(89)79(25)55(43(12)13)67(91)80(26)56(61(85)72-47)57(93-94(27,28)68(17,18)19)44(14)36-52-69(92-52)30-31-69/h38-52,54-57H,29-37H2,1-28H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45+,46-,47+,48+,49+,50+,51+,52-,54+,55+,56+,57-/m1/s1

Standard InChI Key:  WVEIZEIKRXWAHA-NVTBPKMQSA-N

Alternative Forms

1. Parent:

   

   ALA2372796

   (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(2R)-1-oxaspiro[2.2]pentan-2-yl]propyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1344.91

Molecular Weight (Monoisotopic): 1343.9228

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References

1. Eberle MK, Jutzi-Eme A, Nuninger F.  (1995)  Modifications of the MeBmt side chain of cyclosporin A,  5  (15): [10.1016/0960-894X(95)00281-W]

Source

Source(1):

• Scientific Literature