CAS RN: 2101739-18-6
RAD51-IN-17
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.20250604 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101739-18-6
- Purity/Analytical Methods: >99.0%
2101739-18-6 / 3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
Basic Information
CAS
2101739-18-6
Multi CAS
No
Molecular Formula
C22H16ClN3O
Molecular Weight
373.800000
Exact Mass
373.098190
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C3=CN=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+
InChIKey
AQNDWTVLZSMOQU-FMIVXFBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
109.72
TPSA
47.78
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4
Consensus LogP
4.26
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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