cyclo-[Hcy.(N-Me)F.YwKV]

ID: ALA376001

PubChem CID: 44420808

Max Phase: Preclinical

Molecular Formula: C45H58N8O7S

Molecular Weight: 855.07

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCS)NC1=O

Standard InChI: InChI=1S/C45H58N8O7S/c1-27(2)39-44(59)49-35(20-22-61)45(60)53(3)38(24-28-11-5-4-6-12-28)43(58)51-36(23-29-16-18-31(54)19-17-29)41(56)50-37(25-30-26-47-33-14-8-7-13-32(30)33)42(57)48-34(40(55)52-39)15-9-10-21-46/h4-8,11-14,16-19,26-27,34-39,47,54,61H,9-10,15,20-25,46H2,1-3H3,(H,48,57)(H,49,59)(H,50,56)(H,51,58)(H,52,55)/t34-,35-,36-,37-,38+,39-/m0/s1

Standard InChI Key: GNPRVMBYWDRUCB-LFSOJSGESA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 855.07	Molecular Weight (Monoisotopic): 854.4149	AlogP: 2.27	#Rotatable Bonds: 13
Polar Surface Area: 227.85	Molecular Species: BASE	HBA: 9	HBD: 9
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.32	CX Basic pKa: 10.34	CX LogP: 1.84	CX LogD: 0.50
Aromatic Rings: 4	Heavy Atoms: 61	QED Weighted: 0.07	Np Likeness Score: 0.85

References

1. Cyr JE, Pearson DA, Wilson DM, Nelson CA, Guaraldi M, Azure MT, Lister-James J, Dinkelborg LM, Dean RT.. (2007) Somatostatin receptor-binding peptides suitable for tumor radiotherapy with Re-188 or Re-186. Chemistry and initial biological studies., 50 (6): [PMID:17315859] [10.1021/jm061290i]

cyclo-[Hcy.(N-Me)F.YwKV]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source