[email protected]
CAS 117505-80-3 NEUROMEDIN U (RAT) molecular structure lightbox
CAS RN: 117505-80-3

NEUROMEDIN U (RAT)

Product Availability

Choose a grade to view its available package options.

5 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250810 10mg Out of stock Inquiry
Batchno.20250526 1mg Out of stock Inquiry
Batchno.20250830 25mg Out of stock Inquiry
Batchno.20250923 5mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS117505-80-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

117505-80-3 / (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Neuromedin U (rat) | Neuromedin U-23 (rat) | Neuromedin u(rat)

Standard CAS: 117505-80-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117505-80-3
Multi CAS
Yes
Molecular Formula
C124H180N34O31
Molecular Weight
2643.000000
Exact Mass
2642.358730
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC8=CC=C(C=C8)O)N
InChI
InChI=1S/C124H180N34O31/c1-66(2)54-84(110(177)150-86(57-71-26-13-9-14-27-71)113(180)146-82(32-20-50-136-124(133)134)122(189)158-53-23-35-93(158)116(183)145-79(31-19-49-135-123(131)132)107(174)147-83(103(130)170)60-95(128)163)148-114(181)87(58-72-28-15-10-16-29-72)151-111(178)85(56-70-24-11-8-12-25-70)141-98(166)63-137-97(165)62-138-106(173)90(65-159)153-117(184)92-34-22-52-157(92)121(188)69(7)140-119(186)101(67(3)4)155-118(185)91-33-21-51-156(91)99(167)64-139-105(172)80(44-46-94(127)162)143-112(179)88(59-74-38-42-76(161)43-39-74)149-108(175)81(45-47-100(168)169)144-115(182)89(61-96(129)164)152-120(187)102(68(5)6)154-109(176)78(30-17-18-48-125)142-104(171)77(126)55-73-36-40-75(160)41-37-73/h8-16,24-29,36-43,66-69,77-93,101-102,159-161H,17-23,30-35,44-65,125-126H2,1-7H3,(H2,127,162)(H2,128,163)(H2,129,164)(H2,130,170)(H,137,165)(H,138,173)(H,139,172)(H,140,186)(H,141,166)(H,142,171)(H,143,179)(H,144,182)(H,145,183)(H,146,180)(H,147,174)(H,148,181)(H,149,175)(H,150,177)(H,151,178)(H,152,187)(H,153,184)(H,154,176)(H,155,185)(H,168,169)(H4,131,132,135)(H4,133,134,136)/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-/m0/s1
InChIKey
YYDRKWCPVLDJJD-XOXVDEAXSA-N
Synonyms
Neuromedin U (rat) Neuromedin U-23 (rat) Neuromedin u(rat) orb1679874 SCHEMBL29361709

Computed Properties

Structural Parameters

Heavy atom count
189
Aromatic heavy atom count
30
Fraction Csp3
0.52
Rotatable bonds
79
H-bond acceptors
34
H-bond donors
35
Molar refractivity
681.37
TPSA
1060.02

LogP / Solubility

WLOGP
-9.59
MLOGP
-8.15
XLogP3
-6.7
Consensus LogP
-8.15
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-14.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-25.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us