CAS RN: 1018069-81-2
TG 100801 (Hydrochloride)
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.20260427 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1018069-81-2
- Purity/Analytical Methods: >99.0%
1018069-81-2 / [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate;hydrochloride
TG 100801 Hydrochloride | TG-100801 Hydrochloride | TG 100801 (Hydrochloride)
Basic Information
CAS
1018069-81-2
Multi CAS
No
Molecular Formula
C33H31Cl2N5O3
Molecular Weight
616.500000
Exact Mass
615.180395
SMILES
CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)OC(=O)C6=CC=CC=C6)Cl.Cl
InChI
InChI=1S/C33H30ClN5O3.ClH/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39;/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38);1H
InChIKey
VLWKPMDUDFMWBO-UHFFFAOYSA-N
Synonyms
TG 100801 Hydrochloride
TG-100801 Hydrochloride
TG 100801 (Hydrochloride)
PFJ9GB4R1J
[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
172.06
TPSA
89.47
LogP / Solubility
WLOGP
7.51
MLOGP
6.66
XLogP3
7.51
Consensus LogP
7.23
Log S (ESOL)
-8.28
Class (ESOL)
Insoluble
Log S (Ali)
-10.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
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)
-1.15
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
5.5
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