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CAS 47922-48-5 PYR-HIS-TRP-SER-TYR-GLY-LEU-GLN-PRO-GLY-NH2 molecular structure lightbox
CAS RN: 47922-48-5

PYR-HIS-TRP-SER-TYR-GLY-LEU-GLN-PRO-GLY-NH2

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  • Product code: starshine_CAS47922-48-5
  • Purity/Analytical Methods: >99.0%
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47922-48-5 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Standard CAS: 47922-48-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
47922-48-5
Multi CAS
Yes
Molecular Formula
C54H71N15O14
Molecular Weight
1154.200000
Exact Mass
1153.530492
InChI
InChI=1S/C54H71N15O14/c1-28(2)18-37(49(78)64-36(13-15-43(55)72)54(83)69-17-5-8-42(69)53(82)59-24-44(56)73)63-46(75)25-60-47(76)38(19-29-9-11-32(71)12-10-29)65-52(81)41(26-70)68-50(79)39(20-30-22-58-34-7-4-3-6-33(30)34)66-51(80)40(21-31-23-57-27-61-31)67-48(77)35-14-16-45(74)62-35/h3-4,6-7,9-12,22-23,27-28,35-42,58,70-71H,5,8,13-21,24-26H2,1-2H3,(H2,55,72)(H2,56,73)(H,57,61)(H,59,82)(H,60,76)(H,62,74)(H,63,75)(H,64,78)(H,65,81)(H,66,80)(H,67,77)(H,68,79)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
WPKQYFUSPONRAT-BXXNOCLASA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Aromatic heavy atom count
20
Fraction Csp3
0.46
Rotatable bonds
30
H-bond acceptors
15
H-bond donors
15
Molar refractivity
293.77
TPSA
453.32

LogP / Solubility

WLOGP
-4.18
MLOGP
-3.56
XLogP3
-2.4
Consensus LogP
-3.38
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
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)
-12.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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