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CAS 54472-66-1 AGCKNFFWKTFTSC (DISULFIDE BRIDGE: 3-14), ACETATE SALT molecular structure lightbox
CAS RN: 54472-66-1

AGCKNFFWKTFTSC (DISULFIDE BRIDGE: 3-14), ACETATE SALT

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Batchno.20251203 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54472-66-1
  • Purity/Analytical Methods: >99.0%
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54472-66-1 / acetic acid;19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-(2-aminopropanoylamino)acetyl]amino]-13,25,28-tribenzyl-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

Standard CAS: 54472-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54472-66-1
Multi CAS
Yes
Molecular Formula
C78H108N18O21S2
Molecular Weight
1697.900000
Exact Mass
1696.737785
InChI
InChI=1S/C76H104N18O19S2.C2H4O2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77;1-2(3)4/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113);1H3,(H,3,4)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-;/m0./s1
InChIKey
GFYNCDIZASLOMM-HMAILDBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
119
Aromatic heavy atom count
27
Fraction Csp3
0.46
Rotatable bonds
26
H-bond acceptors
24
H-bond donors
23
Molar refractivity
438.2
TPSA
650.53

LogP / Solubility

WLOGP
-4.82
MLOGP
-4.06
XLogP3
-4.82
Consensus LogP
-4.57
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.81
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)
-16.5

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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