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CAS 149888-94-8 azimilide molecular structure lightbox
CAS RN: 149888-94-8

azimilide

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Batchno.20250423 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS149888-94-8
  • Purity/Analytical Methods: >99.0%
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149888-94-8 / 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;dihydrochloride

Standard CAS: 149888-94-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149888-94-8
Multi CAS
No
Molecular Formula
C23H30Cl3N5O3
Molecular Weight
530.900000
Exact Mass
529.141423
SMILES
CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl.Cl.Cl
InChI
InChI=1S/C23H28ClN5O3.2ClH/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18;;/h4-9,16H,2-3,10-15,17H2,1H3;2*1H/b25-16+;;
InChIKey
HHPSICLSNHCSNZ-BYEGLACWSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
138.23
TPSA
72.6

LogP / Solubility

WLOGP
4.07
MLOGP
3.62
XLogP3
4.07
Consensus LogP
3.92
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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