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Cilengitide TFA

CAT: 0931-T6806-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T6806-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199807-35-7
Target
Autophagy, Integrin
Related Pathways
Cytoskeletal Signaling, Autophagy
Bioactivity
Cilengitide is a potent integrin inhibitor for αvβ3 receptor and αvβ5 receptor with IC50 of 4.1 nM and 79 nM in cell-free assays, respectively; ~10-fold selectivity against gpIIbIIIa. Phase 2.
Smiles
OC(=O)C(F)(F)F.CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Molecular Formula
C29H41F3N8O9
Molecular Weight
702.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cilengitide trifluoroacetate
CAS Number199807-35-7
PubChem CID129626550
IUPAC Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC29H41F3N8O9
Molecular Weight702.7
Topological Polar Surface Area276
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count49
Formal Charge0
Complexity1110
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H40N8O7.C2HF3O2/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30);(H,6,7)/t17-,18-,19+,22-;/m0./s1
InChIKey
WHJCSACXAPYNTG-LOPTWHKWSA-N
Chemical Structure
2D Structure
2D structure of Cilengitide trifluoroacetate
CAS: 199807-35-7
CID: 129626550
Formula: C29H41F3N8O9
MW: 702.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight702.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass702.29485940
Monoisotopic Mass702.29485940
Topological Polar Surface Area276 Ų
Heavy Atom Count49
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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