CAS RN: 2629314-68-5
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2629314-68-5
- Purity/Analytical Methods: >99.0%
2629314-68-5 / 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-3-fluoronaphthalene-1-carbonitrile
Basic Information
CAS
2629314-68-5
Multi CAS
No
Molecular Formula
C24H17FN6O
Molecular Weight
424.400000
Exact Mass
424.144787
SMILES
CN1C(=C(C=N1)C2=CC3=C(C=C2)C(=O)NN=C3CN)C4=C(C5=CC=CC=C5C=C4F)C#N
InChI
InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)
InChIKey
BPTYWAYMKBEXES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
25
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
120.07
TPSA
113.38
LogP / Solubility
WLOGP
3.61
MLOGP
3.21
XLogP3
2.8
Consensus LogP
3.21
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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