CAS RN: 1158838-45-9
Aurora A Inhibitor I
Product Availability
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6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250221 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1158838-45-9
- Purity/Analytical Methods: >99.0%
1158838-45-9 / N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide
2,4-Bisanilinopyrimidine, 10 | RefChem:1059672 | Aurora A Inhibitor I
Basic Information
CAS
1158838-45-9
Multi CAS
No
Molecular Formula
C31H31ClFN7O2
Molecular Weight
588.100000
Exact Mass
587.221179
SMILES
CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
InChI
InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)
InChIKey
AKSIZPIFQAYJGF-UHFFFAOYSA-N
Synonyms
2,4-Bisanilinopyrimidine, 10
RefChem:1059672
Aurora A Inhibitor I
TCS7010
TC-S 7010
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
163.24
TPSA
102.49
LogP / Solubility
WLOGP
5.72
MLOGP
5.08
XLogP3
5.1
Consensus LogP
5.3
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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