CAS RN: 73724-75-1

Adrenocorticotropic Hormone (ACTH) (18-39), human (TFA)

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  • Product code: starshine_CAS73724-75-1
  • Purity/Analytical Methods: >99.0%
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73724-75-1 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 73724-75-1 Multi CAS: No

Basic Information

CAS
73724-75-1
Multi CAS
No
Molecular Formula
C114F3H166N27O38
Molecular Weight
2579.700000
Exact Mass
2579.187273
InChI
InChI=1S/C112H165N27O36.C2HF3O2/c1-56(2)48-72(100(163)125-70(37-41-86(148)149)97(160)133-77(111(174)175)51-63-24-14-11-15-25-63)129-103(166)79-28-20-46-138(79)109(172)75(49-62-22-12-10-13-23-62)131-93(156)61(9)121-95(158)68(35-39-84(144)145)123-92(155)60(8)122-102(165)78(55-140)134-98(161)71(38-42-87(150)151)126-101(164)74(53-88(152)153)128-96(159)69(36-40-85(146)147)124-91(154)59(7)120-83(143)54-119-94(157)73(52-82(115)142)130-104(167)80-29-21-47-139(80)110(173)76(50-64-31-33-65(141)34-32-64)132-107(170)89(57(3)4)135-99(162)67(27-16-17-43-113)127-106(169)90(58(5)6)136-105(168)81-30-19-45-137(81)108(171)66(114)26-18-44-118-112(116)117;3-2(4,5)1(6)7/h10-15,22-25,31-34,56-61,66-81,89-90,140-141H,16-21,26-30,35-55,113-114H2,1-9H3,(H2,115,142)(H,119,157)(H,120,143)(H,121,158)(H,122,165)(H,123,155)(H,124,154)(H,125,163)(H,126,164)(H,127,169)(H,128,159)(H,129,166)(H,130,167)(H,131,156)(H,132,170)(H,133,160)(H,134,161)(H,135,162)(H,136,168)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,174,175)(H4,116,117,118);(H,6,7)/t59-,60-,61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-;/m0./s1
InChIKey
ZAPPDVOJVZTOMI-AEQSNVDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
182
Aromatic heavy atom count
18
Fraction Csp3
0.58
Rotatable bonds
75
H-bond acceptors
34
H-bond donors
33
Molar refractivity
630.28
TPSA
1043.32

LogP / Solubility

WLOGP
-7.59
MLOGP
-6.4
XLogP3
-7.59
Consensus LogP
-7.19
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-15.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.13
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)
-23.85

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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