CAS RN: 2131184-57-9
VU0661013
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2131184-57-9
- Purity/Analytical Methods: >99.0%
2131184-57-9 / 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
Basic Information
CAS
2131184-57-9
Multi CAS
No
Molecular Formula
C39H39Cl2N5O4
Molecular Weight
712.700000
Exact Mass
711.237910
SMILES
C[C@@H]1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C
InChI
InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
InChIKey
BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
29
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
199.63
TPSA
94.52
LogP / Solubility
WLOGP
9.01
MLOGP
7.99
XLogP3
8.1
Consensus LogP
8.37
Log S (ESOL)
-9.83
Class (ESOL)
Insoluble
Log S (Ali)
-11.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.73
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)
-0.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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