CAS RN: 2253710-45-9
Cyanine7 DBCO
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2253710-45-9
- Purity/Analytical Methods: >99.0%
2253710-45-9 / N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
Basic Information
CAS
2253710-45-9
Multi CAS
No
Molecular Formula
C52H55N4O2+
Molecular Weight
768.000000
Exact Mass
767.432502
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)(C)C)C)C
InChI
InChI=1S/C52H54N4O2/c1-51(2)42-25-16-19-28-45(42)54(5)47(51)30-10-7-6-8-11-31-48-52(3,4)43-26-17-20-29-46(43)55(48)37-21-9-12-32-49(57)53-36-35-50(58)56-38-41-24-14-13-22-39(41)33-34-40-23-15-18-27-44(40)56/h6-8,10-11,13-20,22-31H,9,12,21,32,35-38H2,1-5H3/p+1
InChIKey
UITMLXOTDZBDAP-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
238.79
TPSA
55.66
LogP / Solubility
WLOGP
10.06
MLOGP
8.92
XLogP3
9.8
Consensus LogP
9.59
Log S (ESOL)
-10.39
Class (ESOL)
Insoluble
Log S (Ali)
-13.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.27
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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