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CAS 135306-85-3 H-ASP-TYR-D-TRP-VAL-D-TRP-D-TRP-LYS-NH2 molecular structure lightbox
CAS RN: 135306-85-3

H-ASP-TYR-D-TRP-VAL-D-TRP-D-TRP-LYS-NH2

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Batchno.20250507 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS135306-85-3
  • Purity/Analytical Methods: >99.0%
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135306-85-3 / (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 135306-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135306-85-3
Multi CAS
No
Molecular Formula
C57H68N12O10
Molecular Weight
1081.200000
Exact Mass
1080.518136
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
InChIKey
QQHOFZNACVKNHK-SXVLBCBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
33
Fraction Csp3
0.33
Rotatable bonds
28
H-bond acceptors
11
H-bond donors
14
Molar refractivity
296.57
TPSA
374.63

LogP / Solubility

WLOGP
2.09
MLOGP
1.94
XLogP3
1.1
Consensus LogP
1.71
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.78
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)
-7.83

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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