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CAS 121204-87-3 H-ALA-SER-ALA-SER-SER-LEU-MET-ASP-LYS-GLU-ALA-VAL-TYR-PHE-ALA-HIS-LEU-ASP-ILE-ILE-TRP-OH molecular structure lightbox
CAS RN: 121204-87-3

H-ALA-SER-ALA-SER-SER-LEU-MET-ASP-LYS-GLU-ALA-VAL-TYR-PHE-ALA-HIS-LEU-ASP-ILE-ILE-TRP-OH

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  • Product code: starshine_CAS121204-87-3
  • Purity/Analytical Methods: >99.0%
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121204-87-3 / (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]oxy-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

4-Ala-endothelin-1 | 4AlaET-1 | 1,3,11,15-Ala-endothelin-1

Standard CAS: 121204-87-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121204-87-3
Multi CAS
Yes
Molecular Formula
C109H163N25O32S
Molecular Weight
2367.700000
Exact Mass
2367.165024
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N)N
InChI
InChI=1S/C109H163N25O32S/c1-16-56(9)86(113)104(159)134-88(57(10)17-2)106(161)129-78(43-64-47-115-69-28-22-21-27-67(64)69)108(163)166-109(164)79(46-84(141)142)128-97(152)72(39-53(3)4)124-99(154)75(44-65-48-114-52-116-65)122-90(145)59(12)118-96(151)73(41-62-25-19-18-20-26-62)125-98(153)74(42-63-30-32-66(138)33-31-63)126-105(160)87(55(7)8)133-92(147)61(14)117-94(149)71(121-95(150)70(29-23-24-37-110)120-100(155)76(45-83(139)140)123-93(148)68(112)36-38-167-15)34-35-85(143)165-107(162)77(40-54(5)6)127-102(157)82(51-137)132-103(158)81(50-136)131-91(146)60(13)119-101(156)80(49-135)130-89(144)58(11)111/h18-22,25-28,30-33,47-48,52-61,65,68,70-82,86-88,115,135-138H,16-17,23-24,29,34-46,49-51,110-113H2,1-15H3,(H,117,149)(H,118,151)(H,119,156)(H,120,155)(H,121,150)(H,122,145)(H,123,148)(H,124,154)(H,125,153)(H,126,160)(H,127,157)(H,128,152)(H,129,161)(H,130,144)(H,131,146)(H,132,158)(H,133,147)(H,134,159)(H,139,140)(H,141,142)/t56-,57-,58-,59-,60-,61-,65?,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
InChIKey
KIYSPBOGUDIMPC-SCGUGKIPSA-N
Synonyms
4-Ala-endothelin-1 4AlaET-1 1,3,11,15-Ala-endothelin-1 1,3,11,15-Alanine-endothelin 1 Endothelin 1, ala(1,3,11,15)-

Computed Properties

Structural Parameters

Heavy atom count
167
Aromatic heavy atom count
21
Fraction Csp3
0.58
Rotatable bonds
73
H-bond acceptors
37
H-bond donors
29
Molar refractivity
606.48
TPSA
910.65

LogP / Solubility

WLOGP
-5.87
MLOGP
-4.91
XLogP3
-5.6
Consensus LogP
-5.46
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-14.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.94
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)
-21.33

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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