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CAS 1801547-16-9 PROTAC RIPK degrader-2 molecular structure lightbox
CAS RN: 1801547-16-9

PROTAC RIPK degrader-2

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  • Product code: starshine_CAS1801547-16-9
  • Purity/Analytical Methods: >99.0%
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1801547-16-9 / (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Standard CAS: 1801547-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801547-16-9
Multi CAS
No
Molecular Formula
C52H65N7O11S3
Molecular Weight
1060.300000
Exact Mass
1059.390419
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOC4=CC5=NC=CC(=C5C=C4S(=O)(=O)C(C)(C)C)NC6=CC7=C(C=C6)SC=N7)O
InChI
InChI=1S/C52H65N7O11S3/c1-33-47(72-31-55-33)35-10-8-34(9-11-35)28-54-49(62)42-25-37(60)29-59(42)50(63)48(51(2,3)4)58-46(61)30-69-21-20-67-17-16-66-18-19-68-22-23-70-43-27-40-38(26-45(43)73(64,65)52(5,6)7)39(14-15-53-40)57-36-12-13-44-41(24-36)56-32-71-44/h8-15,24,26-27,31-32,37,42,48,60H,16-23,25,28-30H2,1-7H3,(H,53,57)(H,54,62)(H,58,61)/t37-,42+,48-/m1/s1
InChIKey
RIEGJNXDHULIKM-GPPJZCFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
30
Fraction Csp3
0.46
Rotatable bonds
24
H-bond acceptors
17
H-bond donors
4
Molar refractivity
282
TPSA
229.73

LogP / Solubility

WLOGP
6.85
MLOGP
6.13
XLogP3
5.9
Consensus LogP
6.29
Log S (ESOL)
-9.45
Class (ESOL)
Insoluble
Log S (Ali)
-13.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.11
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)
-4.33

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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