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Compounds
ALA222699

(2S,3R)-2-[2-({2-[(2R,5S,8S,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]ethyl}sulfanyl)acetamido]-N-{[({[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}-3-hydroxybutanamide

ID: ALA222699

Chembl Id: CHEMBL222699

PubChem CID: 44420807

Max Phase: Preclinical

Molecular Formula: C57H77N13O14S2

Molecular Weight: 1232.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[C@H](NC(=O)CSCC[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(N)=O

Standard InChI: InChI=1S/C57H77N13O14S2/c1-31(71)48(55(82)62-27-45(74)61-28-46(75)63-43(29-85)50(59)77)68-47(76)30-86-22-20-44-54(81)66-40(23-34-16-18-36(73)19-17-34)52(79)65-41(25-35-26-60-38-14-8-7-13-37(35)38)53(80)64-39(15-9-10-21-58)51(78)69-49(32(2)72)56(83)67-42(57(84)70(44)3)24-33-11-5-4-6-12-33/h4-8,11-14,16-19,26,31-32,39-44,48-49,60,71-73,85H,9-10,15,20-25,27-30,58H2,1-3H3,(H2,59,77)(H,61,74)(H,62,82)(H,63,75)(H,64,80)(H,65,79)(H,66,81)(H,67,83)(H,68,76)(H,69,78)/t31-,32-,39+,40+,41+,42+,43+,44-,48+,49+/m1/s1

Standard InChI Key: OACWSZBWJGPVTL-SJEZOYHISA-N

Alternative Forms

Parent:

ALA222699
(2S,3R)-2-[[2-[2-[(2R,5S,8S,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]-N-[2-[[2-[

Associated Targets(Human)

SSTR5 Tclin Somatostatin receptor (50 Activities)

Discover Target: SSTR5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1232.45	Molecular Weight (Monoisotopic): 1231.5154	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. 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]

Source

Source(1):

Scientific Literature