CAS RN: 2097971-01-0
PROTAC BRD9 Degrader-1
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250629 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS2097971-01-0
- Purity/Analytical Methods: >99.0%
2097971-01-0 / N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetamide
Basic Information
CAS
2097971-01-0
Multi CAS
No
Molecular Formula
C42H45N7O12S2
Molecular Weight
904.000000
Exact Mass
903.256762
SMILES
CN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=C(C=C4)OCC(=O)NCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
InChI
InChI=1S/C42H45N7O12S2/c1-48-20-27(37-26(40(48)54)19-32(62-37)38(43)46-24-12-16-63(57,58)17-13-24)23-8-10-29(31(18-23)59-2)60-21-34(51)44-14-3-4-15-45-35(52)22-61-30-7-5-6-25-36(30)42(56)49(41(25)55)28-9-11-33(50)47-39(28)53/h5-8,10,18-20,24,28H,3-4,9,11-17,21-22H2,1-2H3,(H2,43,46)(H,44,51)(H,45,52)(H,47,50,53)
InChIKey
LOLHUPGCPDURJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
16
H-bond acceptors
15
H-bond donors
4
Molar refractivity
230.81
TPSA
263.96
LogP / Solubility
WLOGP
1.43
MLOGP
1.34
XLogP3
0.8
Consensus LogP
1.19
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.22
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
6.5
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