CAS RN: 1799631-75-6
MIK665
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1799631-75-6
- Purity/Analytical Methods: >99.0%
1799631-75-6 / (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2-(hydroxymethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
Basic Information
CAS
1799631-75-6
Multi CAS
No
Molecular Formula
C47H44ClFN6O6S
Molecular Weight
875.400000
Exact Mass
874.271560
SMILES
CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=NC(=NC=C6)C7=CC=CC=C7CO)C(=O)O)C8=CC=C(C=C8)F
InChI
InChI=1S/C47H44ClFN6O6S/c1-29-35(15-16-38(42(29)48)59-24-23-55-21-19-54(2)20-22-55)40-41-45(51-28-52-46(41)62-43(40)30-11-13-33(49)14-12-30)61-39(47(57)58)25-31-7-4-6-10-37(31)60-27-34-17-18-50-44(53-34)36-9-5-3-8-32(36)26-56/h3-18,28,39,56H,19-27H2,1-2H3,(H,57,58)/t39-/m1/s1
InChIKey
NHDQXHYUSYRVEI-LDLOPFEMSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
39
Fraction Csp3
0.26
Rotatable bonds
16
H-bond acceptors
12
H-bond donors
2
Molar refractivity
237.34
TPSA
143.26
LogP / Solubility
WLOGP
8.36
MLOGP
7.43
XLogP3
5.9
Consensus LogP
7.23
Log S (ESOL)
-9.94
Class (ESOL)
Insoluble
Log S (Ali)
-12.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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