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CAS 143675-79-0 PYR-GLN-D-TRP-PHE-D-TRP-D-TRP-MET-NH2 molecular structure lightbox
CAS RN: 143675-79-0

PYR-GLN-D-TRP-PHE-D-TRP-D-TRP-MET-NH2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251106 1mg / 5mg / 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS143675-79-0
  • Purity/Analytical Methods: >99.0%
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143675-79-0 / (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide

Standard CAS: 143675-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143675-79-0
Multi CAS
No
Molecular Formula
C57H64N12O9S
Molecular Weight
1093.300000
Exact Mass
1092.463993
SMILES
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]8CCC(=O)N8
InChI
InChI=1S/C57H64N12O9S/c1-79-24-23-42(51(59)72)64-55(76)46(26-33-29-60-39-16-8-5-13-36(33)39)69-57(78)48(28-35-31-62-41-18-10-7-15-38(35)41)68-54(75)45(25-32-11-3-2-4-12-32)66-56(77)47(27-34-30-61-40-17-9-6-14-37(34)40)67-53(74)44(19-21-49(58)70)65-52(73)43-20-22-50(71)63-43/h2-18,29-31,42-48,60-62H,19-28H2,1H3,(H2,58,70)(H2,59,72)(H,63,71)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H,69,78)/t42-,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey
WSYRBHQWMXTCHQ-SFIKJRKMSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
33
Fraction Csp3
0.32
Rotatable bonds
27
H-bond acceptors
10
H-bond donors
12
Molar refractivity
299.52
TPSA
337.25

LogP / Solubility

WLOGP
2.09
MLOGP
1.95
XLogP3
3.3
Consensus LogP
2.45
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-10.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.9

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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