CAS RN: 1616420-30-4
CFI-400945 fumarate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1616420-30-4
- Purity/Analytical Methods: >99.0%
1616420-30-4 / (E)-but-2-enedioic acid;(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
Basic Information
CAS
1616420-30-4
Multi CAS
No
Molecular Formula
C37H38N4O7
Molecular Weight
650.700000
Exact Mass
650.274050
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C33H34N4O3.C4H4O4/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;5-3(6)1-2-4(7)8/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+/t20-,21+,28-,33-;/m0./s1
InChIKey
AQCDFVLWUWJREO-WQVJSASDSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
4
Molar refractivity
181.82
TPSA
154.08
LogP / Solubility
WLOGP
5.44
MLOGP
4.84
XLogP3
5.44
Consensus LogP
5.24
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-2.83
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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