2,2',2''-((6S,9S,12S,15S,18S,21S,23aS,28aR)-15-(4-aminobutyl)-12-sec-butyl-9-(4-hydroxybenzyl)-5,8,11,14,17,20,23,28-octaoxooctacosahydrodipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22]octaazacyclotetracosine-6,18,21-triyl)triacetic acid

ID: ALA2153726

PubChem CID: 53392767

Max Phase: Preclinical

Molecular Formula: C43H61N9O15

Molecular Weight: 944.01

Molecule Type: Protein

This compound is available for customization.

Associated Items:

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)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C43H61N9O15/c1-3-22(2)35-41(65)48-26(18-23-11-13-24(53)14-12-23)37(61)49-29(21-34(58)59)42(66)52-17-7-10-31(52)43(67)51-16-6-9-30(51)40(64)47-28(20-33(56)57)39(63)46-27(19-32(54)55)38(62)45-25(36(60)50-35)8-4-5-15-44/h11-14,22,25-31,35,53H,3-10,15-21,44H2,1-2H3,(H,45,62)(H,46,63)(H,47,64)(H,48,65)(H,49,61)(H,50,60)(H,54,55)(H,56,57)(H,58,59)/t22-,25-,26-,27-,28-,29-,30-,31+,35-/m0/s1

Standard InChI Key:  DMDOHBQBAUVGGU-GGFYMYFVSA-N

Molfile:  

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M  END

Alternative Forms

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: ProteinTopical: 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: 944.01Molecular Weight (Monoisotopic): 943.4287AlogP: -2.56#Rotatable Bonds: 14
Polar Surface Area: 373.37Molecular Species: ZWITTERIONHBA: 13HBD: 11
#RO5 Violations: 3HBA (Lipinski): 24HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.41CX Basic pKa: 10.26CX LogP: -5.70CX LogD: -11.89
Aromatic Rings: 1Heavy Atoms: 67QED Weighted: 0.09Np Likeness Score: 0.77

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