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CAS 2378258-52-5 PROTAC K-Ras Degrader-1 molecular structure lightbox
CAS RN: 2378258-52-5

PROTAC K-Ras Degrader-1

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  • Product code: starshine_CAS2378258-52-5
  • Purity/Analytical Methods: >99.0%
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2378258-52-5 / 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

Standard CAS: 2378258-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2378258-52-5
Multi CAS
No
Molecular Formula
C53H62N10O10
Molecular Weight
999.100000
Exact Mass
998.465038
SMILES
CN1C[C@@H](C[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=CC=CC=C54)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C=C)OCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C53H62N10O10/c1-3-47(65)62-22-21-61(31-36(62)16-18-54)49-40-17-20-60(44-13-6-9-35-8-4-5-10-39(35)44)33-43(40)56-53(58-49)73-34-37-30-38(32-59(37)2)72-29-28-71-27-26-70-25-24-69-23-19-55-42-12-7-11-41-48(42)52(68)63(51(41)67)45-14-15-46(64)57-50(45)66/h3-13,36-38,45,55H,1,14-17,19-34H2,2H3,(H,57,64,66)/t36-,37-,38+,45?/m0/s1
InChIKey
KGFCORDWMRCVAC-VYIZRSQBSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
22
Fraction Csp3
0.47
Rotatable bonds
22
H-bond acceptors
17
H-bond donors
2
Molar refractivity
269.21
TPSA
221.33

LogP / Solubility

WLOGP
3.34
MLOGP
3.04
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-10.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-6.44

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
9

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