CAS RN: 2135696-72-7
Kinase inhibitor-1
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.20251126 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2135696-72-7
- Purity/Analytical Methods: >99.0%
2135696-72-7 / (E)-N-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
Basic Information
CAS
2135696-72-7
Multi CAS
No
Molecular Formula
C19H18BrClN6O
Molecular Weight
461.700000
Exact Mass
460.041400
SMILES
CN(C)C/C=C/C(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)Br
InChI
InChI=1S/C19H18BrClN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+
InChIKey
QBACGOWRJDBXSG-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.09
TPSA
83.04
LogP / Solubility
WLOGP
4.24
MLOGP
3.76
XLogP3
3.5
Consensus LogP
3.83
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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