CAS RN: 2207569-08-0
QCA570
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2207569-08-0
- Purity/Analytical Methods: >99.0%
2207569-08-0 / 3-[7-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Basic Information
CAS
2207569-08-0
Multi CAS
No
Molecular Formula
C39H33N7O4S
Molecular Weight
695.800000
Exact Mass
695.231474
SMILES
CC1=NN=C2N1C3=C(COC2)C(=C(S3)C#CC4=CN(N=C4)CCCC#CC5=C6CN(C(=O)C6=CC=C5)C7CCC(=O)NC7=O)CC8=CC=CC=C8
InChI
InChI=1S/C39H33N7O4S/c1-25-42-43-35-24-50-23-32-30(19-26-9-4-2-5-10-26)34(51-39(32)46(25)35)16-14-27-20-40-44(21-27)18-7-3-6-11-28-12-8-13-29-31(28)22-45(38(29)49)33-15-17-36(47)41-37(33)48/h2,4-5,8-10,12-13,20-21,33H,3,7,15,17-19,22-24H2,1H3,(H,41,47,48)
InChIKey
RTVTYLRQKKDYMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
27
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
188.52
TPSA
124.24
LogP / Solubility
WLOGP
4.45
MLOGP
3.97
XLogP3
3.9
Consensus LogP
4.11
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
Customers Also Viewed
-
-
(3S,3’S)-3,3′-Bis(tert-butyl)-2,2′,3,3′-tetrahydro-4,4′-bi-1,3-benzoxaphosphole
- CAS RN: 2207601-04-3
- Product Code: SSC-106213
-
(2S,2’S,3S,3’S)-3,3′-di-tert-butyl-2,2′-dimethyl-2,2′,3,3′-tetrahydro-4,4′-bibenzo[d][1,3]oxaphosphole
- CAS RN: 2207601-10-1
- Product Code: SSC-106214
-
(2S,2’S,3S,3’S)-3,3′-di-tert-butyl-2,2′-diisopropyl-2,2′,3,3′-tetrahydro-4,4′-bibenzo[d][1,3]oxaphosphole
- CAS RN: 2207601-12-3
- Product Code: SSC-106215
-
5-Azaspiro[2.4]heptane-7-carboxylic acid, methyl ester, hydrochloride (1:1)
- CAS RN: 2207870-15-1
- Product Code: SSC-106219
-
1-(4-Methoxy-1-methyl-1H-pyrazol-3-yl)ethanol
- CAS RN: 2207960-17-4
- Product Code: SSC-106221
![CAS 2207601-10-1 (2S,2’S,3S,3’S)-3,3′-di-tert-butyl-2,2′-dimethyl-2,2′,3,3′-tetrahydro-4,4′-bibenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2207601-10-1.gif)
![CAS 2207601-12-3 (2S,2’S,3S,3’S)-3,3′-di-tert-butyl-2,2′-diisopropyl-2,2′,3,3′-tetrahydro-4,4′-bibenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2207601-12-3.gif)
![CAS 2207870-15-1 5-Azaspiro[2.4]heptane-7-carboxylic acid, methyl ester, hydrochloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2207870-15-1.gif)
