CAS RN: 1454619-14-7
PU-WS13
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250512 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1454619-14-7
- Purity/Analytical Methods: >99.0%
1454619-14-7 / 8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Basic Information
CAS
1454619-14-7
Multi CAS
No
Molecular Formula
C17H20Cl2N6S
Molecular Weight
411.400000
Exact Mass
410.084721
SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=CC(=CC(=C3)Cl)Cl)N
InChI
InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
InChIKey
JYSLFQTWNRYWJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
108.08
TPSA
81.65
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
4
Consensus LogP
4.01
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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