CAS RN: 1439901-97-9
ONO-4059 (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.20250419 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1439901-97-9
- Purity/Analytical Methods: >99.0%
1439901-97-9 / 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
Basic Information
CAS
1439901-97-9
Multi CAS
No
Molecular Formula
C25H23ClN6O3
Molecular Weight
490.900000
Exact Mass
490.152016
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
InChI
InChI=1S/C25H22N6O3.ClH/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);1H/t18-;/m1./s1
InChIKey
UQYDCIJFACDXSG-GMUIIQOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
134.99
TPSA
108.27
LogP / Solubility
WLOGP
3.18
MLOGP
2.83
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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