CAS RN: 879497-82-2
UFP803
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251014 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS879497-82-2
- Purity/Analytical Methods: >99.0%
879497-82-2 / (2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(2-aminoethyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Basic Information
CAS
879497-82-2
Multi CAS
Yes
Molecular Formula
C50H64N10O12S2
Molecular Weight
1061.200000
Exact Mass
1060.414660
InChI
InChI=1S/C50H64N10O12S2/c1-26(2)40(49(71)72)59-47(69)38-25-73-74-50(3,4)41(60-42(64)32(52)23-39(62)63)48(70)57-36(20-27-10-6-5-7-11-27)44(66)56-37(22-29-24-53-33-13-9-8-12-31(29)33)46(68)54-34(18-19-51)43(65)55-35(45(67)58-38)21-28-14-16-30(61)17-15-28/h5-17,24,26,32,34-38,40-41,53,61H,18-23,25,51-52H2,1-4H3,(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,60,64)(H,62,63)(H,71,72)/t32-,34-,35-,36-,37+,38-,40-,41+/m0/s1
InChIKey
LRELVPJTCGYTSS-XKDXTNGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
21
Fraction Csp3
0.42
Rotatable bonds
16
H-bond acceptors
14
H-bond donors
13
Molar refractivity
277.98
TPSA
366.36
LogP / Solubility
WLOGP
0.36
MLOGP
0.42
XLogP3
-3
Consensus LogP
-0.74
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
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)
-8.94
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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