CAS RN: 1604810-83-4
THZ1
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6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251103 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1604810-83-4
- Purity/Analytical Methods: >99.0%
1604810-83-4 / N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
Basic Information
CAS
1604810-83-4
Multi CAS
No
Molecular Formula
C31H28ClN7O2
Molecular Weight
566.100000
Exact Mass
565.199301
SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
InChI
InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
InChIKey
OBJNFLYHUXWUPF-IZZDOVSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
27
Fraction Csp3
0.1
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
164.78
TPSA
115.04
LogP / Solubility
WLOGP
6.33
MLOGP
5.61
XLogP3
4.8
Consensus LogP
5.58
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.67
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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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