CAS RN: 1610536-69-0
MELK-T1(JNJ-47117096) HCl
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250407 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1610536-69-0
- Purity/Analytical Methods: >99.0%
1610536-69-0 / 2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide;hydrochloride
Basic Information
CAS
1610536-69-0
Multi CAS
No
Molecular Formula
C21H23ClN4O2
Molecular Weight
398.900000
Exact Mass
398.150954
SMILES
COC1=C(C=CC(=C1)C2=CNN=C2)C(=O)NC3=CC4=C(CCNCC4)C=C3.Cl
InChI
InChI=1S/C21H22N4O2.ClH/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18;/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26);1H
InChIKey
OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
112.5
TPSA
79.04
LogP / Solubility
WLOGP
3.45
MLOGP
3.06
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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