![CAS 1237536-18-3 3-(1-Amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-oxo-1,8-naphthryridin-4-yl)oxy]-2-naphthalenyl]-5-benzamide dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1237536-18-3.gif)
CAS RN: 1237536-18-3
3-(1-Amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-oxo-1,8-naphthryridin-4-yl)oxy]-2-naphthalenyl]-5-benzamide dihydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250328 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS1237536-18-3
- Purity/Analytical Methods: >99.0%
1237536-18-3 / 3-(2-aminopropan-2-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
Basic Information
CAS
1237536-18-3
Multi CAS
No
Molecular Formula
C29H31Cl2F3N4O3
Molecular Weight
611.500000
Exact Mass
610.172531
SMILES
CC(C)(C1=CC(=CC(=C1)C(=O)N[C@@H]2CCC3=C(C2)C=C(C=C3)OC4=C5CCC(=O)NC5=NC=C4)C(F)(F)F)N.Cl.Cl
InChI
InChI=1S/C29H29F3N4O3.2ClH/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26;;/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37);2*1H/t21-;;/m1../s1
InChIKey
DNMWHXHMDZCGEX-GHVWMZMZSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
154.14
TPSA
106.34
LogP / Solubility
WLOGP
6.1
MLOGP
5.42
XLogP3
6.1
Consensus LogP
5.87
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.3
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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