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DO-IN-2

CAT: 0013-GTR19160459-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160459-01Size:200 mg
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Description
IDO-IN-2 is a potent indoleamine 2,3-dioxygenase (IDO) inhibitor with IC50 of 0.068 uM.
CAS Number
1668565-74-9
Product Name Alternative
IDO-IN-2 | IDO IN-2 | IDOIN-2 | IDO-IN2
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 31 mg/mL; 62.30 mM
Smiles
Cc1ccc (cc1) NC (=O) Nc1c (ccc (c1) c1ccccc1c1n[nH]nn1) N (CC (C) C) CC (C) C
Molecular Formula
C29H35N7O
Molecular Weight
497.65
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Urea, N-[4-[bis (2-methylpropyl) amino]-2'- (2H-tetrazol-5-yl) [1,1'-biphenyl]-3-yl]-N'- (4-methylphenyl) -

Chemical Information

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CAS Number1668565-74-9
PubChem CID90718185
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
Molecular FormulaC29H35N7O
Molecular Weight497.6
XLogP6.5
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity686
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CC(C)C)CC(C)C
InChI
InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35)
InChIKey
CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CAS: 1668565-74-9
CID: 90718185
Formula: C29H35N7O
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP36.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass497.29030877
Monoisotopic Mass497.29030877
Topological Polar Surface Area98.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity686
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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