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CAS 2093388-33-9 PROTAC BET degrader-2 molecular structure lightbox
CAS RN: 2093388-33-9

PROTAC BET degrader-2

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Batchno.20250421 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2093388-33-9
  • Purity/Analytical Methods: >99.0%
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2093388-33-9 / 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

Standard CAS: 2093388-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2093388-33-9
Multi CAS
No
Molecular Formula
C41H42N10O6
Molecular Weight
770.800000
Exact Mass
770.328879
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O
InChI
InChI=1S/C41H42N10O6/c1-5-51-32(18-28(48-51)23-11-12-23)44-37-35-25-17-31(56-4)26(34-20(2)49-57-21(34)3)16-29(25)43-36(35)46-38(47-37)40(54)42-15-7-9-22-8-6-10-24-27(22)19-50(41(24)55)30-13-14-33(52)45-39(30)53/h6,8,10,16-18,23,30H,5,7,9,11-15,19H2,1-4H3,(H,42,54)(H,45,52,53)(H2,43,44,46,47)
InChIKey
LKCUEUQTTCOYPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
29
Fraction Csp3
0.37
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
4
Molar refractivity
209.22
TPSA
202.26

LogP / Solubility

WLOGP
5.35
MLOGP
4.78
XLogP3
4.4
Consensus LogP
4.84
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.55
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)
-3.62

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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