CAS RN: 2140289-17-2
BETd-246
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2140289-17-2
- Purity/Analytical Methods: >99.0%
2140289-17-2 / 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
Basic Information
CAS
2140289-17-2
Multi CAS
No
Molecular Formula
C48H55N11O10
Molecular Weight
946.000000
Exact Mass
945.413337
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCOCCOCCOCCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C48H55N11O10/c1-5-58-37(25-33(56-58)28-11-12-28)52-43-41-30-24-36(65-4)31(39-26(2)57-69-27(39)3)23-34(30)51-42(41)54-44(55-43)46(62)50-16-8-18-67-20-22-68-21-19-66-17-7-15-49-32-10-6-9-29-40(32)48(64)59(47(29)63)35-13-14-38(60)53-45(35)61/h6,9-10,23-25,28,35,49H,5,7-8,11-22H2,1-4H3,(H,50,62)(H,53,60,61)(H2,51,52,54,55)
InChIKey
XEJMFVWHCPNMRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
29
Fraction Csp3
0.44
Rotatable bonds
23
H-bond acceptors
17
H-bond donors
5
Molar refractivity
251.7
TPSA
259.05
LogP / Solubility
WLOGP
5.3
MLOGP
4.76
XLogP3
4.6
Consensus LogP
4.89
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-11.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.73
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
Customers Also Viewed
-
PF-06700841-TsOH
- CAS RN: 2140301-96-6
- Product Code: starshine_CAS2140301-96-6
- Purity/Analytical method: >99.0%
-
7-Bromo-4-methoxyquinazoline
- CAS RN: 2140305-93-5
- Product Code: starshine_CAS2140305-93-5
- Purity/Analytical method: >99.0%
-
-
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-4-[[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]amino]-
- CAS RN: 2140807-23-2
- Product Code: SSC-102638
-
-
2-fluoro-4-(piperidin-4-yl)phenol hydrochloride
- CAS RN: 2140866-92-6
- Product Code: starshine_CAS2140866-92-6
- Purity/Analytical method: >99.0%
![CAS 2140807-23-2 1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-4-[[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2140807-23-2.png)
