CAS RN: 1379545-95-5
M2698
Product Availability
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7 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260219 | 10mg | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260516 | 100mg | Out of stock | Inquiry | ||
| Batchno.20260328 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20260105 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20260117 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250422 | 50mg | Out of stock | Inquiry | ||
| Batchno.20250305 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1379545-95-5
- Purity/Analytical Methods: >99.0%
1379545-95-5 / 4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
Basic Information
CAS
1379545-95-5
Multi CAS
No
Molecular Formula
C21H19ClF3N5O
Molecular Weight
449.900000
Exact Mass
449.123022
SMILES
C1CN(C1)C[C@H](C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N
InChI
InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
InChIKey
HXAUJHZZPCBFPN-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.93
TPSA
84.14
LogP / Solubility
WLOGP
4.26
MLOGP
3.78
XLogP3
3.9
Consensus LogP
3.98
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
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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