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TAK-448 (acetate)

CAT: 0804-HY-P0076A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P0076A-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TAK-448 acetate (MVT-602 acetate) is a potent and full KISS1R agonist with an IC50 of 460 pM and an EC50 of 632 pM[1].
CAS Number
1470374-22-1
Product Name Alternative
MVT-602 (acetate)
UNSPSC
12352209
Target
Kisspeptin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tak-448-acetate.html
Purity
99.70
Solubility
DMSO : ≥ 100 mg/mL|H2O : 50 mg/mL (ultrasonic)
Smiles
O=C(N)[C@H](CC1=CNC2=CC=CC=C12)NC([C@H](CCCNC(NC)=N)NC([C@H](CC(C)C)NC(NNC([C@H](CC3=CC=CC=C3)NC([C@H]([C@H](O)C)NC([C@H](CC(N)=O)NC([C@H]4N(C([C@@H](CC5=CC=C(C=C5)O)NC(C)=O)=O)C[C@H](O)C4)=O)=O)=O)=O)=O)=O)=O.OC(C)=O
Molecular Formula
C60H84N16O16
Molecular Weight
1285.41
References & Citations
[1]Nishizawa N, et al. Design and Synthesis of an Investigational Nonapeptide KISS1 Receptor (KISS1R) Agonist, Ac-d-Tyr-Hydroxyproline (Hyp) -Asn-Thr-Phe-azaGly-Leu-Arg (Me) -Trp-NH2 (TAK-448), with Highly PotentTestosterone-Suppressive Activity and Excellent Water Solubility. J Med Chem. 2016 Oct 13;59 (19) :8804-8811.|[2]Ishikawa K, et al. Usefulness of pharmacokinetic/efficacy analysis of an investigational kisspeptin analog, TAK-448, in quantitatively evaluating anti-tumor growth effect in the rat VCaP androgen-sensitiveprostate cancer model. Eur J Pharmacol. 2018 Jun 5;828:126-134.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
Phase 2

Chemical Information

TAK-448 acetate
CAS Number1470374-22-1
PubChem CID91668185
IUPAC Name(2S)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide;acetic acid
Molecular FormulaC60H84N16O16
Molecular Weight1285.4
Topological Polar Surface Area516
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count17
Rotatable Bond Count31
Heavy Atom Count92
Formal Charge0
Complexity2470
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O)O.CC(=O)O
InChI
InChI=1S/C58H80N16O14.C2H4O2/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34;1-2(3)4/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88);1H3,(H,3,4)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+;/m1./s1
InChIKey
ITKNOAGWRWNSIK-NHDJLUSCSA-N
Chemical Structure
2D Structure
2D structure of TAK-448 acetate
CAS: 1470374-22-1
CID: 91668185
Formula: C60H84N16O16
MW: 1285.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1285.4
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count17
Rotatable Bond Count31
Exact Mass1284.62512066
Monoisotopic Mass1284.62512066
Topological Polar Surface Area516 Ų
Heavy Atom Count92
Formal Charge0
Complexity2470
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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