![CAS 917389-30-1 Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with methyl (4S)-8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetate (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/917389-30-1.gif)
CAS RN: 917389-30-1
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with methyl (4S)-8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetate (1:1)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS917389-30-1
- Purity/Analytical Methods: >99.0%
917389-30-1 / (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
Basic Information
CAS
917389-30-1
Multi CAS
Yes
Molecular Formula
C50F4H48N4O12
Molecular Weight
972.900000
Exact Mass
972.320486
InChI
InChI=1S/C30H30F4N4O4.C20H18O8/c1-40-21-7-4-6-20(17-21)36-12-14-37(15-13-36)29-35-28-22(8-5-9-23(28)31)24(18-27(39)42-3)38(29)25-16-19(30(32,33)34)10-11-26(25)41-2;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h4-11,16-17,24H,12-15,18H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t24-;15-,16-/m00/s1
InChIKey
ORBOVPDSXOKTQB-GDGVXITASA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
30
Fraction Csp3
0.28
Rotatable bonds
13
H-bond acceptors
14
H-bond donors
2
Molar refractivity
246.16
TPSA
194.04
LogP / Solubility
WLOGP
8.02
MLOGP
7.15
XLogP3
8.02
Consensus LogP
7.73
Log S (ESOL)
-10.38
Class (ESOL)
Insoluble
Log S (Ali)
-13.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
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
7.5
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