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CAS 74927-14-3 CYS-TYR-ILE-GLN-ASN-CYS-PRO-ARG-GLY-NH2 ACETATE SALT molecular structure lightbox
CAS RN: 74927-14-3

CYS-TYR-ILE-GLN-ASN-CYS-PRO-ARG-GLY-NH2 ACETATE SALT

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5 package records4 with current stock2 grade groups
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Batchno.20250318 1mg In stock Shanghai, Shandong Inquiry
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  • Product code: starshine_CAS74927-14-3
  • Purity/Analytical Methods: >99.0%
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74927-14-3 / acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 74927-14-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74927-14-3
Multi CAS
Yes
Molecular Formula
C45H71N15O14S2
Molecular Weight
1110.300000
Exact Mass
1109.474634
InChI
InChI=1S/C43H67N15O12S2.C2H4O2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62;1-2(3)4/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50);1H3,(H,3,4)/t21-,24-,25-,26-,27-,28-,29-,30-,34-;/m0./s1
InChIKey
BNCSCWMGLBYUQN-JLDWLUOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
19
H-bond acceptors
17
H-bond donors
15
Molar refractivity
278.14
TPSA
501.23

LogP / Solubility

WLOGP
-5.51
MLOGP
-4.74
XLogP3
-5.51
Consensus LogP
-5.25
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

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)
-13.4

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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