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DDABT1

CAT: 0013-GTR19235515-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235515-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DDABT1 is a small molecule inhibitor of Chikungunya virus (CHIKV) replication with an IC50 of 14.53 μM. It also demonstrates anti-inflammatory and anti-arthritic properties, making it a useful research tool for studying CHIKV pathogenesis and associated inflammatory responses in both cellular and animal models.
CAS Number
2777045-35-7
Field of Research
Infectious Disease & Virology
Smiles
C (N1C=2C (N=C1CCC) =C (C) C=C (C2) C3=NC=4C (N3C) =CC=CC4) C5=CC=C (C=C5) C6=C (C (OC7=C (C (O) =O) C=CC=C7) =O) C=CC=C6
Molecular Formula
C40H34N4O4
Molecular Weight
634.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ddabt1
CAS Number2777045-35-7
PubChem CID170453325
IUPAC Name2-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxybenzoic acid
Molecular FormulaC40H34N4O4
Molecular Weight634.7
XLogP8.3
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity1100
SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC5=CC=CC=C5C(=O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
InChI
InChI=1S/C40H34N4O4/c1-4-11-36-42-37-25(2)22-28(38-41-32-15-8-9-16-33(32)43(38)3)23-34(37)44(36)24-26-18-20-27(21-19-26)29-12-5-6-13-30(29)40(47)48-35-17-10-7-14-31(35)39(45)46/h5-10,12-23H,4,11,24H2,1-3H3,(H,45,46)
InChIKey
MVXXPOXJHVKWPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ddabt1
CAS: 2777045-35-7
CID: 170453325
Formula: C40H34N4O4
MW: 634.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.7
XLogP38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass634.25800558
Monoisotopic Mass634.25800558
Topological Polar Surface Area99.2 Ų
Heavy Atom Count48
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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