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2-[(13S,16S,19S,22S,25S,28S)-22-(4-aminobutyl)-19-[(2S)-butan-2-yl]-25,28-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-12,15,18,21,24,27,30-heptaoxo-2-oxa-11,14,17,20,23,26,29-heptaazatetracyclo[31.4.0.0^{3,8}.0^{4,37}]heptatriaconta-1(37),3(8),4,6,33,35-hexaen-13-yl]acetic acid

main product photo

ID: ALA2153730

PubChem CID: 53392857

Max Phase: Preclinical

Molecular Formula: C50H62N8O15

Molecular Weight: 1015.09

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C50H62N8O15/c1-3-26(2)42-50(72)57-34(22-27-13-16-30(59)17-14-27)47(69)55-35(23-39(61)62)45(67)52-21-19-29-9-7-11-32-31-10-6-8-28(43(31)73-44(29)32)15-18-38(60)53-36(24-40(63)64)48(70)56-37(25-41(65)66)49(71)54-33(46(68)58-42)12-4-5-20-51/h6-11,13-14,16-17,26,33-37,42,59H,3-5,12,15,18-25,51H2,1-2H3,(H,52,67)(H,53,60)(H,54,71)(H,55,69)(H,56,70)(H,57,72)(H,58,68)(H,61,62)(H,63,64)(H,65,66)/t26-,33-,34-,35-,36-,37-,42-/m0/s1

Standard InChI Key:  BSDCRCUNKKVJCD-GITVPZJDSA-N

Molfile:  

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M  END

Associated Targets(Human)

CD2 Tclin Lymphocyte function-associated antigen 3/T-cell surface antigen CD2 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1015.09Molecular Weight (Monoisotopic): 1014.4335AlogP: ┄#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. Gokhale A, Weldeghiorghis TK, Taneja V, Satyanarayanajois SD..  (2011)  Conformationally constrained peptides from CD2 to modulate protein-protein interactions between CD2 and CD58.,  54  (15): [PMID:21755948] [10.1021/jm200004e]

Source

Source(1):

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