CAS RN: 1895849-41-8
TAMRA-PEG4-DBCO
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- Product code: starshine_CAS1895849-41-8
- Purity/Analytical Methods: >99.0%
1895849-41-8 / 5-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
Basic Information
CAS
1895849-41-8
Multi CAS
No
Molecular Formula
C54H57N5O10
Molecular Weight
936.100000
Exact Mass
935.410543
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C(=O)[O-]
InChI
InChI=1S/C54H57N5O10/c1-57(2)41-16-19-44-48(34-41)69-49-35-42(58(3)4)17-20-45(49)52(44)43-18-15-39(33-46(43)54(63)64)53(62)56-24-26-66-28-30-68-32-31-67-29-27-65-25-22-50(60)55-23-21-51(61)59-36-40-11-6-5-9-37(40)13-14-38-10-7-8-12-47(38)59/h5-12,15-20,33-35H,21-32,36H2,1-4H3,(H2-,55,56,60,62,63,64)
InChIKey
DTYTXEJLXHBCNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
32
Fraction Csp3
0.31
Rotatable bonds
22
H-bond acceptors
11
H-bond donors
2
Molar refractivity
261.95
TPSA
174.95
LogP / Solubility
WLOGP
4.31
MLOGP
3.88
XLogP3
4.2
Consensus LogP
4.13
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.96
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)
-5.37
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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