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Compounds
ALA3422410

(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((S)-1-((S)-4-amino-1-((S)-1-((S)-1-(1-((1-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,3-triazol-4-yl)-2-phenylethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-1,4-dioxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)succinamide

ID: ALA3422410

Chembl Id: CHEMBL3422410

PubChem CID: 90324512

Max Phase: Preclinical

Molecular Formula: C67H85N21O14

Molecular Weight: 1408.55

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)c1cn(Cc2cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)nn2)nn1

Standard InChI: InChI=1S/C67H85N21O14/c1-36(2)24-56(66(102)76-47(14-9-23-73-67(71)72)60(96)78-49(59(70)95)26-39-15-19-43(91)20-16-39)88-33-42(83-86-88)32-87-34-54(84-85-87)48(25-38-10-5-4-6-11-38)77-65(101)55(35-89)82-64(100)53(30-58(69)94)81-62(98)51(28-41-31-74-46-13-8-7-12-45(41)46)79-63(99)52(29-57(68)93)80-61(97)50(75-37(3)90)27-40-17-21-44(92)22-18-40/h4-8,10-13,15-22,31,33-34,36,47-53,55-56,74,89,91-92H,9,14,23-30,32,35H2,1-3H3,(H2,68,93)(H2,69,94)(H2,70,95)(H,75,90)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H4,71,72,73)/t47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1

Standard InChI Key: DMJZJHRTXXOAMU-JXPKPWKJSA-N

Alternative Forms

Parent:

ALA3422410
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-[1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-

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

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: 1408.55	Molecular Weight (Monoisotopic): 1407.6585	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. Beltramo M, Robert V, Galibert M, Madinier JB, Marceau P, Dardente H, Decourt C, De Roux N, Lomet D, Delmas AF, Caraty A, Aucagne V.. (2015) Rational design of triazololipopeptides analogs of kisspeptin inducing a long-lasting increase of gonadotropins., 58 (8): [PMID:25811530] [10.1021/jm5019675]

Source

Source(1):

Scientific Literature