[email protected]
CAS 106021-96-9 VAL-GLN-GLY-GLU-GLU-SER-ASN-ASP-LYS molecular structure lightbox
CAS RN: 106021-96-9

VAL-GLN-GLY-GLU-GLU-SER-ASN-ASP-LYS

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS106021-96-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

106021-96-9 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

interleukin-1beta (163-171) | IL-1beta (163-171) | Interleukin 1-beta (163-171)

Standard CAS: 106021-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106021-96-9
Multi CAS
Yes
Molecular Formula
C39H64N12O19
Molecular Weight
1005.000000
Exact Mass
1004.441068
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C39H64N12O19/c1-17(2)31(43)38(68)47-18(6-9-25(41)53)32(62)44-15-27(55)45-19(7-10-28(56)57)33(63)46-20(8-11-29(58)59)34(64)51-24(16-52)37(67)49-22(13-26(42)54)35(65)50-23(14-30(60)61)36(66)48-21(39(69)70)5-3-4-12-40/h17-24,31,52H,3-16,40,43H2,1-2H3,(H2,41,53)(H2,42,54)(H,44,62)(H,45,55)(H,46,63)(H,47,68)(H,48,66)(H,49,67)(H,50,65)(H,51,64)(H,56,57)(H,58,59)(H,60,61)(H,69,70)/t18-,19-,20-,21-,22-,23-,24-,31-/m0/s1
InChIKey
NIXBZDOQHRZFDR-OEWCNXHOSA-N
Synonyms
interleukin-1beta (163-171) IL-1beta (163-171) Interleukin 1-beta (163-171) DTXSID801044207 RefChem:148440

Computed Properties

Structural Parameters

Heavy atom count
70
Fraction Csp3
0.64
Rotatable bonds
36
H-bond acceptors
17
H-bond donors
17
Molar refractivity
235.2
TPSA
540.45

LogP / Solubility

WLOGP
-7.97
MLOGP
-6.92
XLogP3
-12.6
Consensus LogP
-9.16
Log S (ESOL)
1.33
Class (ESOL)
Highly soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble

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)
-14.51

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
8

Customers Also Viewed

Get In Touch

Contact Us