CAS RN: 1622335-41-4
ICG-Alkyne
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7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260517 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20251212 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250424 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250220 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20251124 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250818 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20251121 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1622335-41-4
- Purity/Analytical Methods: >99.0%
1622335-41-4 / 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Basic Information
CAS
1622335-41-4
Multi CAS
No
Molecular Formula
C48H53N3O4S
Molecular Weight
768.000000
Exact Mass
767.375678
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C
InChI
InChI=1S/C48H53N3O4S/c1-6-32-49-44(52)27-13-10-18-33-50-40-30-28-36-21-14-16-23-38(36)45(40)47(2,3)42(50)25-11-8-7-9-12-26-43-48(4,5)46-39-24-17-15-22-37(39)29-31-41(46)51(43)34-19-20-35-56(53,54)55/h1,7-9,11-12,14-17,21-26,28-31H,10,13,18-20,27,32-35H2,2-5H3,(H-,49,52,53,54,55)
InChIKey
XXTDAEMDSXMISJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
1
Molar refractivity
230.7
TPSA
92.55
LogP / Solubility
WLOGP
9.35
MLOGP
8.3
XLogP3
9.3
Consensus LogP
8.98
Log S (ESOL)
-9.7
Class (ESOL)
Insoluble
Log S (Ali)
-12.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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