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CAS 67338-70-9 PYR-GLN-ARG-TYR-GLY-ASN-GLN-TRP-ALA-VAL-GLY-HIS-LEU-MET-NH2 molecular structure lightbox
CAS RN: 67338-70-9

PYR-GLN-ARG-TYR-GLY-ASN-GLN-TRP-ALA-VAL-GLY-HIS-LEU-MET-NH2

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Batchno.20260331 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS67338-70-9
  • Purity/Analytical Methods: >99.0%
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67338-70-9 / (2R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide

Standard CAS: 67338-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67338-70-9
Multi CAS
Yes
Molecular Formula
C74H108N24O19S
Molecular Weight
1669.900000
Exact Mass
1668.794328
InChI
InChI=1S/C74H108N24O19S/c1-7-37(4)61(73(117)91-45(62(78)106)24-26-118-6)98-71(115)52(29-41-32-81-35-86-41)89-59(105)34-85-72(116)60(36(2)3)97-63(107)38(5)87-69(113)51(28-40-31-83-44-12-9-8-11-43(40)44)96-68(112)49(19-22-55(76)101)94-70(114)53(30-56(77)102)90-58(104)33-84-64(108)50(27-39-14-16-42(99)17-15-39)95-65(109)46(13-10-25-82-74(79)80)92-67(111)48(18-21-54(75)100)93-66(110)47-20-23-57(103)88-47/h8-9,11-12,14-17,31-32,35-38,45-53,60-61,83,99H,7,10,13,18-30,33-34H2,1-6H3,(H2,75,100)(H2,76,101)(H2,77,102)(H2,78,106)(H,81,86)(H,84,108)(H,85,116)(H,87,113)(H,88,103)(H,89,105)(H,90,104)(H,91,117)(H,92,111)(H,93,110)(H,94,114)(H,95,109)(H,96,112)(H,97,107)(H,98,115)(H4,79,80,82)/t37?,38?,45-,46-,47?,48+,49-,50-,51-,52-,53-,60-,61-/m0/s1
InChIKey
INDKYGYVKJQGBR-MMJACTKGSA-N

Computed Properties

Structural Parameters

Heavy atom count
118
Aromatic heavy atom count
20
Fraction Csp3
0.51
Rotatable bonds
51
H-bond acceptors
22
H-bond donors
24
Molar refractivity
426.51
TPSA
706.36

LogP / Solubility

WLOGP
-6.9
MLOGP
-5.9
XLogP3
-4.5
Consensus LogP
-5.77
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.91
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)
-17.81

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
10

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