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Compounds
ALA3314221

2-((2S,5S,8S,11R,14R)-11-((1H-indol-3-yl)methyl)-14-amino-2-benzyl-5-((R)-1-hydroxyethyl)-15-(4-hydroxyphenyl)-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)hydrazinecarboxamide

ID: ALA3314221

Chembl Id: CHEMBL3314221

PubChem CID: 118707490

Max Phase: Preclinical

Molecular Formula: C61H80N16O11

Molecular Weight: 1213.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI: InChI=1S/C61H80N16O11/c1-33(2)26-48(57(85)70-46(20-13-25-66-60(64)65-5)55(83)71-47(52(63)80)29-38-31-67-44-18-11-9-16-41(38)44)74-61(88)77-76-58(86)49(28-36-14-7-6-8-15-36)73-59(87)51(35(4)78)75-53(81)34(3)69-56(84)50(30-39-32-68-45-19-12-10-17-42(39)45)72-54(82)43(62)27-37-21-23-40(79)24-22-37/h6-12,14-19,21-24,31-35,43,46-51,67-68,78-79H,13,20,25-30,62H2,1-5H3,(H2,63,80)(H,69,84)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,75,81)(H,76,86)(H3,64,65,66)(H2,74,77,88)/t34-,35+,43+,46-,47-,48-,49-,50+,51-/m0/s1

Standard InChI Key: GGZHOQFHYIJVMH-LHMBHGAWSA-N

Alternative Forms

Parent:

ALA3314221
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Associated Targets(Human)

KISS1R Tchem Metastin receptor (613 Activities)

Discover Target: KISS1R

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

Associated Targets(non-human)

Kiss1r Metastin receptor (142 Activities)

Discover Target: Kiss1r

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: 1213.41	Molecular Weight (Monoisotopic): 1212.6192	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. Asami T, Nishizawa N, Matsui H, Takatsu Y, Suzuki A, Kiba A, Terada M, Nishibori K, Nakayama M, Ban J, Matsumoto S, Tarui N, Ikeda Y, Yamaguchi M, Kusaka M, Ohtaki T, Kitada C.. (2014) Physicochemically and pharmacokinetically stable nonapeptide KISS1 receptor agonists with highly potent testosterone-suppressive activity., 57 (14): [PMID:24918545] [10.1021/jm5005489]

Source

Source(1):

Scientific Literature