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Caylin-2

CAT: 0931-T36465-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36465-02Size:5 mg
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CAS Number
1392830-09-9
Target
MDM-2/p53, Others
Related Pathways
Apoptosis, Others
Bioactivity
Nutlin-3 is an activator of p53 that functions by inhibiting the interaction of p53 with MDM2, a negative regulator of p53 activity. Caylin-2 is a nutlin-3 analog in which trifluoromethyl groups have been substituted for chlorine on the 2 phenyl rings. At high concentrations, caylin-2 inhibits the growth of HCT116 cells with an IC50 of approximately 8 μM, making it about 10-fold less potent than nutlin-3. Interestingly, at concentrations between 5-100 nM, caylin-2 promotes the growth of HCT116 cells approximately 40% compared to untreated cells. The mechanism of the growth promoting properties of caylin-2 have not yet been elucidated.
Smiles
C(=O)(N1[C@H]([C@H](N=C1C2=C(OC(C)C)C=C(OC)C=C2)C3=CC=C(C(F)(F)F)C=C3)C4=CC=C(C(F)(F)F)C=C4)N5CC(=O)NCC5
Molecular Formula
C32H30F6N4O4
Molecular Weight
648.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[(4S,5R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CAS Number1392830-09-9
PubChem CID60148571
IUPAC Name4-[(4S,5R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
Molecular FormulaC32H30F6N4O4
Molecular Weight648.6
XLogP5.7
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count46
Formal Charge0
Complexity1100
SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C32H30F6N4O4/c1-18(2)46-25-16-23(45-3)12-13-24(25)29-40-27(19-4-8-21(9-5-19)31(33,34)35)28(20-6-10-22(11-7-20)32(36,37)38)42(29)30(44)41-15-14-39-26(43)17-41/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,39,43)/t27-,28+/m0/s1
InChIKey
HXLGOAAYXPLLCI-WUFINQPMSA-N
Chemical Structure
2D Structure
2D structure of 4-[(4S,5R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CAS: 1392830-09-9
CID: 60148571
Formula: C32H30F6N4O4
MW: 648.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.6
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass648.21712442
Monoisotopic Mass648.21712442
Topological Polar Surface Area83.5 Ų
Heavy Atom Count46
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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