Cyclosporin A derivative

ID: ALA2372795

Chembl Id: CHEMBL2372795

PubChem CID: 73356343

Max Phase: Preclinical

Molecular Formula: C63H113N11O12

Molecular Weight: 1216.66

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C[C@@H]2C[C@H]2C)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/C63H113N11O12/c1-25-44-59(82)68(18)32-49(75)69(19)45(26-33(2)3)56(79)67-50(37(10)11)62(85)70(20)46(27-34(4)5)55(78)64-41(16)54(77)65-42(17)58(81)71(21)47(28-35(6)7)60(83)72(22)48(29-36(8)9)61(84)73(23)51(38(12)13)63(86)74(24)52(57(80)66-44)53(76)40(15)31-43-30-39(43)14/h33-48,50-53,76H,25-32H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/t39-,40-,41+,42-,43+,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1

Standard InChI Key:  DOTAIONRTJLQBK-HKJTYTPDSA-N

Alternative Forms

1. Parent:

   

   ALA2372795

   (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-3-[(1S,2R)-2-methylcyclopropyl]propyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotri

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: 1216.66

Molecular Weight (Monoisotopic): 1215.8570

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. 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