6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacont-2-yl)-6-hydroxy-5-methyl-hexanoic acid ethyl ester

ID: ALA405486

PubChem CID: 44374400

Max Phase: Preclinical

Molecular Formula: C64H115N11O14

Molecular Weight: 1262.69

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C64H115N11O14/c1-25-44-60(84)69(18)34-49(76)70(19)45(30-35(3)4)57(81)68-51(39(11)12)63(87)71(20)46(31-36(5)6)56(80)65-42(16)55(79)66-43(17)59(83)72(21)47(32-37(7)8)61(85)73(22)48(33-38(9)10)62(86)74(23)52(40(13)14)64(88)75(24)53(58(82)67-44)54(78)41(15)28-27-29-50(77)89-26-2/h35-48,51-54,78H,25-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1

Standard InChI Key:  JJCXZMYADAYUTL-PXLBXFLTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA405486

   ethyl (5R,6R)-6-[(2S,5R,11S,14S,17R,20R,23S,26S,29S,32R)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-

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: 1262.69

Molecular Weight (Monoisotopic): 1261.8625

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. Lazarova T, Chen JS, Hamann B, Kang JM, Homuth-Trombino D, Han F, Hoffmann E, McClure C, Eckstein J, Or YS..  (2003)  Synthesis and biological evaluation of novel cyclosporin a analogues: potential soft drugs for the treatment of autoimmune diseases.,  46  (5): [PMID:12593646] [10.1021/jm025595i]

Source

Source(1):

• Scientific Literature