CAS RN: 2209085-22-1
JH-XI-10-02
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2209085-22-1
- Purity/Analytical Methods: >99.0%
2209085-22-1 / 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylpropanamide
Basic Information
CAS
2209085-22-1
Multi CAS
No
Molecular Formula
C53H69N5O9
Molecular Weight
920.100000
Exact Mass
919.509529
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C5=CC6=C(C=C5)C=CN=C6)C)N(C)C(=O)CCOCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C53H69N5O9/c1-52-19-15-38(32-37(52)9-10-39-42-12-11-41(53(42,2)20-16-43(39)52)35-8-7-34-17-21-54-33-36(34)31-35)57(3)47(60)18-23-64-25-27-66-29-30-67-28-26-65-24-22-55-44-6-4-5-40-48(44)51(63)58(50(40)62)45-13-14-46(59)56-49(45)61/h4-8,17,21,31,33,37-39,41-43,45,55H,9-16,18-20,22-30,32H2,1-3H3,(H,56,59,61)/t37-,38-,39-,41+,42-,43-,45?,52-,53+/m0/s1
InChIKey
JECHBTRAPARMGI-GFTKVEOVSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Aromatic heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
2
Molar refractivity
252.27
TPSA
165.7
LogP / Solubility
WLOGP
7.16
MLOGP
6.39
XLogP3
7.2
Consensus LogP
6.92
Log S (ESOL)
-8.98
Class (ESOL)
Insoluble
Log S (Ali)
-12.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.86
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)
-3.25
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
10
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