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CAS 1564286-24-3 Cy5 DBCO molecular structure lightbox
CAS RN: 1564286-24-3

Cy5 DBCO

  • Product code: SSC-065397
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1564286-24-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1564286-24-3 / 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

Standard CAS: 1564286-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1564286-24-3
Multi CAS
No
Molecular Formula
C52H56N4O11S3
Molecular Weight
1009.200000
Exact Mass
1008.310772
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C
InChI
InChI=1S/C52H56N4O11S3/c1-51(2)42-34-40(69(62,63)64)25-27-45(42)54(31-14-6-9-22-49(57)53-30-29-50(58)56-36-39-18-11-10-16-37(39)23-24-38-17-12-13-19-44(38)56)47(51)20-7-5-8-21-48-52(3,4)43-35-41(70(65,66)67)26-28-46(43)55(48)32-15-33-68(59,60)61/h5,7-8,10-13,16-21,25-28,34-35H,6,9,14-15,22,29-33,36H2,1-4H3,(H3-,53,57,59,60,61,62,63,64,65,66,67)
InChIKey
LQHUKJFMCCLWEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
3
Molar refractivity
267.4
TPSA
221.6

LogP / Solubility

WLOGP
7.3
MLOGP
6.52
XLogP3
5.8
Consensus LogP
6.54
Log S (ESOL)
-9.76
Class (ESOL)
Insoluble
Log S (Ali)
-13.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69

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
6

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