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3-((2S,5R,8S,11S,14S,17S,20S,26S,29S,32S)-8,11,14,17,26,32-hexaisobutyl-29-isopropyl-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: ALA5183270

Chembl Id: CHEMBL5183270

PubChem CID: 168280151

Max Phase: Preclinical

Molecular Formula: C63H114N12O12

Molecular Weight: 1231.68

Associated Items:

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](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/C63H114N12O12/c1-24-25-44-59(83)69(17)34-52(77)70(18)45(28-35(2)3)57(81)68-53(41(14)15)63(87)72(20)47(30-37(6)7)55(79)66-43(26-27-51(64)76)54(78)65-42(16)58(82)73(21)48(31-38(8)9)61(85)75(23)50(33-40(12)13)62(86)74(22)49(32-39(10)11)60(84)71(19)46(29-36(4)5)56(80)67-44/h35-50,53H,24-34H2,1-23H3,(H2,64,76)(H,65,78)(H,66,79)(H,67,80)(H,68,81)/t42-,43+,44+,45+,46+,47+,48+,49+,50+,53+/m1/s1

Standard InChI Key:  SBBKYPXXEMUEFI-AXESKPDYSA-N

Alternative Forms

  1. Parent:

    ALA5183270

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Associated Targets(Human)

PPIA Tclin Cyclophilin A (674 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1231.68Molecular Weight (Monoisotopic): 1230.8679AlogP: #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