CAS RN: 88377-68-8
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- Product code: starshine_CAS88377-68-8
- Purity/Analytical Methods: >99.0%
88377-68-8 / (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
Basic Information
CAS
88377-68-8
Multi CAS
Yes
Molecular Formula
C44H69N15O9S
Molecular Weight
984.200000
Exact Mass
983.512340
InChI
InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1
InChIKey
XJOQRTJDYAHKPY-YVWIMRNGSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
31
H-bond acceptors
13
H-bond donors
14
Molar refractivity
262.46
TPSA
421.84
LogP / Solubility
WLOGP
-3.84
MLOGP
-3.28
XLogP3
-1.9
Consensus LogP
-3.01
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
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)
-11.45
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
7
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