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CAS 181223-80-3 DEL-22379 molecular structure lightbox
CAS RN: 181223-80-3

DEL-22379

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7 package records4 with current stock2 grade groups
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Batchno.20250909 100mg Out of stock Inquiry
Batchno.20251025 10mg In stock Shanghai Inquiry
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Batchno.20250815 2mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS181223-80-3
  • Purity/Analytical Methods: >99.0%
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181223-80-3 / N-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide

Standard CAS: 181223-80-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
181223-80-3
Multi CAS
No
Molecular Formula
C26H28N4O3
Molecular Weight
444.500000
Exact Mass
444.216141
SMILES
COC1=CC2=C(C=C1)NC=C2/C=C\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O
InChI
InChI=1S/C26H28N4O3/c1-33-19-6-8-23-20(15-19)17(16-27-23)13-22-21-14-18(5-7-24(21)29-26(22)32)28-25(31)9-12-30-10-3-2-4-11-30/h5-8,13-16,27H,2-4,9-12H2,1H3,(H,28,31)(H,29,32)/b22-13-
InChIKey
INQUULPXCZAKMS-XKZIYDEJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
131.33
TPSA
86.46

LogP / Solubility

WLOGP
4.48
MLOGP
3.98
XLogP3
3
Consensus LogP
3.82
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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