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Compounds
ALA69379

(3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2-amino-3-phenyl-propionylamino)-15-benzyl-6-((R)-1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carboxylic acid

ID: ALA69379

Chembl Id: CHEMBL69379

PubChem CID: 44311936

Max Phase: Preclinical

Molecular Formula: C45H57N9O9S

Molecular Weight: 900.07

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](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSC[C@@H](C(=O)O)NC1=O

Standard InChI: InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1

Standard InChI Key: GCLWZDVCIUHXSH-JOXPAQKRSA-N

Alternative Forms

Parent:

ALA69379
(3R,6S,9R,12S,15R,18S)-9-(4-Amino-butyl)-18-((R)-2-amino-3-phenyl-propionylamino)-15-benzyl-6-((R)-1-hydroxy-ethyl)-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaaza-cyclononadecane-3-carboxylic acid

Associated Targets(Human)

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)

Discover Target: SSTR4

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

Associated Targets(non-human)

Sstr2 Somatostatin receptor 2 (35 Activities)

Discover Target: Sstr2

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

Sstr5 Somatostatin receptor 5 (13 Activities)

Discover Target: Sstr5

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

Sstr3 Somatostatin receptor 3 (102 Activities)

Discover Target: Sstr3

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 900.07	Molecular Weight (Monoisotopic): 899.4000	AlogP: -0.23	#Rotatable Bonds: 14
Polar Surface Area: 299.96	Molecular Species: ZWITTERION	HBA: 11	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.49	CX Basic pKa: 10.19	CX LogP: -2.15	CX LogD: -2.59
Aromatic Rings: 4	Heavy Atoms: 64	QED Weighted: 0.07	Np Likeness Score: 0.72

References

1. Osapay G, Prokai L, Kim HS, Medzihradszky KF, Coy DH, Liapakis G, Reisine T, Melacini G, Zhu Q, Wang SH, Mattern RH, Goodman M.. (1997) Lanthionine-somatostatin analogs: synthesis, characterization, biological activity, and enzymatic stability studies., 40 (14): [PMID:9216843] [10.1021/jm960850i]
2. Melacini G, Zhu Q, Osapay G, Goodman M.. (1997) A refined model for the somatostatin pharmacophore: conformational analysis of lanthionine-sandostatin analogs., 40 (14): [PMID:9216844] [10.1021/jm960851a]

Source

Source(1):

Scientific Literature