(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-3,6,9,18,24,33-hexaisobutyl-21-isopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone

ID: ALA5181883

Chembl Id: CHEMBL5181883

PubChem CID: 168273402

Max Phase: Preclinical

Molecular Formula: C61H111N11O11

Molecular Weight: 1174.62

Names and Identifiers

Canonical SMILES:  CCC[C@@H]1NC(=O)[C@H](CC(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](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/C61H111N11O11/c1-25-26-43-57(79)66(18)33-50(73)67(19)44(27-34(2)3)55(77)65-51(40(14)15)61(83)69(21)45(28-35(4)5)53(75)62-41(16)52(74)63-42(17)56(78)70(22)47(30-37(8)9)59(81)72(24)49(32-39(12)13)60(82)71(23)48(31-38(10)11)58(80)68(20)46(29-36(6)7)54(76)64-43/h34-49,51H,25-33H2,1-24H3,(H,62,75)(H,63,74)(H,64,76)(H,65,77)/t41-,42+,43-,44-,45-,46-,47-,48-,49-,51-/m0/s1

Standard InChI Key:  MFPOEXDHFLDLLP-PRQZEFNCSA-N

Alternative Forms

1. Parent:

   

   ALA5181883

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1174.62

Molecular Weight (Monoisotopic): 1173.8465

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. Lee D, Lee S, Choi J, Song YK, Kim MJ, Shin DS, Bae MA, Kim YC, Park CJ, Lee KR, Choi JH, Seo J..  (2021)  Interplay among Conformation, Intramolecular Hydrogen Bonds, and Chameleonicity in the Membrane Permeability and Cyclophilin A Binding of Macrocyclic Peptide Cyclosporin O Derivatives.,  64  (12.0): [PMID:34096287] [10.1021/acs.jmedchem.1c00211]

Source

Source(1):

• Scientific Literature