CAS RN: 1421438-81-4
LY3039478
Product Availability
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5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250510 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250418 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260306 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260504 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260308 | 5mg | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
- Product code: starshine_CAS1421438-81-4
- Purity/Analytical Methods: >99.0%
1421438-81-4 / 4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
Basic Information
CAS
1421438-81-4
Multi CAS
No
Molecular Formula
C22H23F3N4O4
Molecular Weight
464.400000
Exact Mass
464.167140
SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
InChI
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
InChIKey
YCBAQKQAINQRFW-UGSOOPFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
112.89
TPSA
111.63
LogP / Solubility
WLOGP
2.09
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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