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CAS 117442-28-1 XENOPSIN-RELATED PEPTIDE 1 molecular structure lightbox
CAS RN: 117442-28-1

XENOPSIN-RELATED PEPTIDE 1

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  • Product code: starshine_CAS117442-28-1
  • Purity/Analytical Methods: >99.0%
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117442-28-1 / (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Xenin 8 | Xenin-8 | Xenin-8 TFA

Standard CAS: 117442-28-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117442-28-1
Multi CAS
Yes
Molecular Formula
C51H79N15O9
Molecular Weight
1046.300000
Exact Mass
1045.618519
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C51H79N15O9/c1-5-30(4)42(47(71)63-39(50(74)75)23-29(2)3)64-44(68)38(24-31-26-58-35-14-7-6-13-33(31)35)62-46(70)41-18-12-22-66(41)49(73)37(16-10-20-57-51(54)55)61-43(67)36(15-8-9-19-52)60-45(69)40-17-11-21-65(40)48(72)34(53)25-32-27-56-28-59-32/h6-7,13-14,26-30,34,36-42,58H,5,8-12,15-25,52-53H2,1-4H3,(H,56,59)(H,60,69)(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,74,75)(H4,54,55,57)/t30-,34-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
QNDRYLNMRDPBTI-OBOKMFOZSA-N
Synonyms
Xenin 8 Xenin-8 Xenin-8 TFA H-His-Pro-Lys-Arg-Pro-Trp-Ile-Leu-OH (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
14
Fraction Csp3
0.61
Rotatable bonds
29
H-bond acceptors
12
H-bond donors
12
Molar refractivity
280.76
TPSA
384.33

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.1
XLogP3
-1.5
Consensus LogP
-0.61
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
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)
-9.27

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
9.5

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