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Compounds
ALA1099307

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-19-[(2R)-2-{6-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]hexanamido}-3-phenylpropanamido]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

ID: ALA1099307

Chembl Id: CHEMBL1099307

PubChem CID: 46887016

Max Phase: Preclinical

Molecular Formula: C58H79N13O13S2

Molecular Weight: 1230.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[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](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(CO)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O

Standard InChI: InChI=1S/C58H79N13O13S2/c1-34(74)47(31-73)65-57(83)49-33-86-85-32-48(66-53(79)44(25-36-13-5-3-6-14-36)61-50(77)18-7-4-12-24-71-29-39(30-72)69-70-71)56(82)63-45(26-37-19-21-40(76)22-20-37)54(80)64-46(27-38-28-60-42-16-9-8-15-41(38)42)55(81)62-43(17-10-11-23-59)52(78)68-51(35(2)75)58(84)67-49/h3,5-6,8-9,13-16,19-22,28-29,34-35,43-49,51,60,72-76H,4,7,10-12,17-18,23-27,30-33,59H2,1-2H3,(H,61,77)(H,62,81)(H,63,82)(H,64,80)(H,65,83)(H,66,79)(H,67,84)(H,68,78)/t34-,35-,43+,44-,45+,46-,47-,48+,49+,51+/m1/s1

Standard InChI Key: YDEWRIAYFFZKIW-VWLPVIBOSA-N

Alternative Forms

Parent:

ALA1099307
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-19-[(2R)-2-{6-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]hexanamido}-3-phenylpropanamido]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,1

Associated Targets(non-human)

Sstr2 Somatostatin receptor 2 (164 Activities)

Discover Target: Sstr2

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: 1230.48	Molecular Weight (Monoisotopic): 1229.5362	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. Yim CB, Dijkgraaf I, Merkx R, Versluis C, Eek A, Mulder GE, Rijkers DT, Boerman OC, Liskamp RM.. (2010) Synthesis of DOTA-conjugated multimeric [Tyr3]octreotide peptides via a combination of Cu(I)-catalyzed "click" cycloaddition and thio acid/sulfonyl azide "sulfo-click" amidation and their in vivo evaluation., 53 (10): [PMID:20411957] [10.1021/jm100246m]

Source

Source(1):

Scientific Literature