3-((2S,5R,8S,11S,14S,17S,20S,26S,29S,32S)-8,11,17,26,32-pentaisobutyl-14,29-diisopropyl-5,7,10,13,16,22,25,31-octamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-20-propyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)propanamide

ID: ALA5185739

Chembl Id: CHEMBL5185739

PubChem CID: 168281776

Max Phase: Preclinical

Molecular Formula: C62H112N12O12

Molecular Weight: 1217.65

Names and Identifiers

Canonical SMILES:  CCC[C@@H]1NC(=O)[C@H](CC(C)C)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](CCC(N)=O)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/C62H112N12O12/c1-24-25-43-58(82)68(17)33-50(76)69(18)44(28-34(2)3)56(80)67-51(39(12)13)61(85)70(19)45(29-35(4)5)54(78)65-42(26-27-49(63)75)53(77)64-41(16)57(81)72(21)47(31-37(8)9)59(83)73(22)48(32-38(10)11)60(84)74(23)52(40(14)15)62(86)71(20)46(30-36(6)7)55(79)66-43/h34-48,51-52H,24-33H2,1-23H3,(H2,63,75)(H,64,77)(H,65,78)(H,66,79)(H,67,80)/t41-,42+,43+,44+,45+,46+,47+,48+,51+,52+/m1/s1

Standard InChI Key:  PICXGYKGSIBXHE-GINKYGFXSA-N

Alternative Forms

1. Parent:

   

   ALA5185739

   ---

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: 1217.65

Molecular Weight (Monoisotopic): 1216.8523

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