CAS RN: 1311174-68-1
PH002
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260321 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1311174-68-1
- Purity/Analytical Methods: >99.0%
1311174-68-1 / tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
Basic Information
CAS
1311174-68-1
Multi CAS
No
Molecular Formula
C27H33N5O4
Molecular Weight
491.600000
Exact Mass
491.253255
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C
InChI
InChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33)
InChIKey
GSXXTLWPQMHHDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
138.84
TPSA
96.77
LogP / Solubility
WLOGP
3.17
MLOGP
2.82
XLogP3
2.7
Consensus LogP
2.9
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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