CAS RN: 350670-85-8
caloxin 2A1
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS350670-85-8
- Purity/Analytical Methods: >99.0%
350670-85-8 / (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Basic Information
CAS
350670-85-8
Multi CAS
Yes
Molecular Formula
C64H91N19O22
Molecular Weight
1478.500000
Exact Mass
1477.658606
InChI
InChI=1S/C64H91N19O22.C2HF3O2/c1-31(2)52(68)62(103)81-44(30-88)57(98)74-37(21-48(66)90)55(96)78-41(27-85)56(97)73-36(20-47(65)89)54(95)76-39(19-33-22-69-35-13-7-6-12-34(33)35)64(105)83-17-9-15-46(83)61(102)79-42(28-86)58(99)75-38(18-32-10-4-3-5-11-32)63(104)82-16-8-14-45(82)60(101)80-43(29-87)59(100)77-40(26-84)53(94)72-25-51(93)71-24-50(92)70-23-49(67)91;3-2(4,5)1(6)7/h3-7,10-13,22,31,36-46,52,69,84-88H,8-9,14-21,23-30,68H2,1-2H3,(H2,65,89)(H2,66,90)(H2,67,91)(H,70,92)(H,71,93)(H,72,94)(H,73,97)(H,74,98)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,79,102)(H,80,101)(H,81,103);(H,6,7)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,52-;/m0./s1
InChIKey
WWVYZHSQQMQNOR-HPUWVREWSA-N
Computed Properties
Structural Parameters
Heavy atom count
105
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
41
H-bond acceptors
23
H-bond donors
22
Molar refractivity
363.08
TPSA
662.05
LogP / Solubility
WLOGP
-12.17
MLOGP
-10.56
XLogP3
-9.5
Consensus LogP
-10.74
Log S (ESOL)
1.26
Class (ESOL)
Highly soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.09
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)
-20.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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