CAS RN: 269078-82-2
6-(N-FMOC-PIPERAZIN-1-YL)-4(3H)-QUINAZOLINONE-3-ACETIC ACID
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260506 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS269078-82-2
- Purity/Analytical Methods: >99.0%
269078-82-2 / 2-[6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetic acid
Basic Information
CAS
269078-82-2
Multi CAS
No
Molecular Formula
C29H26N4O5
Molecular Weight
510.500000
Exact Mass
510.190320
SMILES
C1CN(CCN1C2=CC3=C(C=C2)N=CN(C3=O)CC(=O)O)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C29H26N4O5/c34-27(35)16-33-18-30-26-10-9-19(15-24(26)28(33)36)31-11-13-32(14-12-31)29(37)38-17-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-10,15,18,25H,11-14,16-17H2,(H,34,35)
InChIKey
VZGHGQCDHTXSNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
142.49
TPSA
104.97
LogP / Solubility
WLOGP
3.55
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.37
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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