CAS RN: 1303607-60-4
SAR405838 (MI-773)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1303607-60-4
- Purity/Analytical Methods: >99.0%
1303607-60-4 / (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
Basic Information
CAS
1303607-60-4
Multi CAS
No
Molecular Formula
C29H34Cl2FN3O3
Molecular Weight
562.500000
Exact Mass
561.196126
SMILES
CC(C)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NC3CCC(CC3)O)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
InChI
InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23-,25+,29+/m0/s1
InChIKey
IDKAKZRYYDCJDU-AEPXTFJPSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
147.1
TPSA
90.46
LogP / Solubility
WLOGP
5.3
MLOGP
4.71
XLogP3
5.3
Consensus LogP
5.1
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
8
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