(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

ID: ALA407690

Chembl Id: CHEMBL407690

PubChem CID: 14134549

Max Phase: Preclinical

Molecular Formula: C63H113N11O12

Molecular Weight: 1216.66

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=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/C63H113N11O12/c1-26-28-29-40(15)52(75)51-56(79)66-44(27-2)59(82)68(19)43(18)58(81)69(20)46(31-35(5)6)55(78)67-49(38(11)12)62(85)70(21)45(30-34(3)4)54(77)64-41(16)53(76)65-42(17)57(80)71(22)47(32-36(7)8)60(83)72(23)48(33-37(9)10)61(84)73(24)50(39(13)14)63(86)74(51)25/h26,28,34-52,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1

Standard InChI Key:  QEHCSSQYOJCSKZ-BAUDBNLYSA-N

Alternative Forms

1. Parent:

   

   ALA407690

   cyclo[Abu-D-N(Me)Ala-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]

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. Aebi JD, Guillaume D, Dunlap BE, Rich DH..  (1988)  Synthesis, conformation, and immunosuppressive activity of a conformationally restricted cyclosporine lactam analogue.,  31  (9): [PMID:3261799] [10.1021/jm00117a022]

Source

Source(1):

• Scientific Literature