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CAS 54405-27-5 22-34-Gastrin I (pig), 22-l-leucine- molecular structure lightbox
CAS RN: 54405-27-5

22-34-Gastrin I (pig), 22-l-leucine-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS54405-27-5
  • Purity/Analytical Methods: >99.0%
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54405-27-5 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 54405-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54405-27-5
Multi CAS
Yes
Molecular Formula
C74H99N15O26S
Molecular Weight
1646.700000
Exact Mass
1645.660640
InChI
InChI=1S/C74H99N15O26S/c1-37(2)30-44(75)65(106)81-47(19-24-58(94)95)68(109)83-49(21-26-60(98)99)70(111)85-50(22-27-61(100)101)71(112)84-48(20-25-59(96)97)69(110)82-46(18-23-57(92)93)67(108)79-38(3)64(105)88-53(32-40-14-16-42(90)17-15-40)66(107)78-36-56(91)80-54(33-41-35-77-45-13-9-8-12-43(41)45)73(114)86-51(28-29-116-4)72(113)89-55(34-62(102)103)74(115)87-52(63(76)104)31-39-10-6-5-7-11-39/h5-17,35,37-38,44,46-55,77,90H,18-34,36,75H2,1-4H3,(H2,76,104)(H,78,107)(H,79,108)(H,80,91)(H,81,106)(H,82,110)(H,83,109)(H,84,112)(H,85,111)(H,86,114)(H,87,115)(H,88,105)(H,89,113)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t38-,44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
InChIKey
HRSUIUNCTPSRLR-SOLHVGTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
116
Aromatic heavy atom count
21
Fraction Csp3
0.47
Rotatable bonds
53
H-bond acceptors
22
H-bond donors
22
Molar refractivity
410.11
TPSA
678.13

LogP / Solubility

WLOGP
-3.22
MLOGP
-2.66
XLogP3
-4
Consensus LogP
-3.29
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.05
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)
-15.05

Drug-likeness / Medicinal Chemistry

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

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