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CAS 259199-65-0 CP 31398 molecular structure lightbox
CAS RN: 259199-65-0

CP 31398

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250823 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS259199-65-0
  • Purity/Analytical Methods: >99.0%
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259199-65-0 / N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

Standard CAS: 259199-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259199-65-0
Multi CAS
No
Molecular Formula
C22H26N4O
Molecular Weight
362.500000
Exact Mass
362.210661
SMILES
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H26N4O/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+
InChIKey
NIHSNFSFDGHHRG-SDNWHVSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.12
TPSA
50.28

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
4.5
Consensus LogP
4.12
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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