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CD 10899

CAT: 0931-T86023-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86023-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1331770-20-7
Target
PLK
Related Pathways
Cell Cycle/Checkpoint
Bioactivity
CD 10899, a hydroxylated metabolite of Volasertib, is pharmacologically active against Polo-like kinase 1 (PLK1) with an IC50 of 6 nM. Volasertib is an orally active, highly potent, and ATP-competitive PLK1 inhibitor. CD 10899 can be used for cancer research [1].
Smiles
C(C)(C)N1C=2C(N(C)C(=O)C1(CC)O)=CN=C(NC3=C(OC)C=C(C(N[C@H]4CC[C@@H](CC4)N5CCN(CC6CC6)CC5)=O)C=C3)N2
Molecular Formula
C34H50N8O4
Molecular Weight
634.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[(7-ethyl-7-hydroxy-5-methyl-6-oxo-8-propan-2-ylpteridin-2-yl)amino]-3-methoxybenzamide
CAS Number1331770-20-7
PubChem CID53354750
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[(7-ethyl-7-hydroxy-5-methyl-6-oxo-8-propan-2-ylpteridin-2-yl)amino]-3-methoxybenzamide
Molecular FormulaC34H50N8O4
Molecular Weight634.8
XLogP3.8
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1050
SMILES
CCC1(C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C)O
InChI
InChI=1S/C34H50N8O4/c1-6-34(45)32(44)39(4)28-20-35-33(38-30(28)42(34)22(2)3)37-27-14-9-24(19-29(27)46-5)31(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,45H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)
InChIKey
RHRKMPAOZIANPE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[(7-ethyl-7-hydroxy-5-methyl-6-oxo-8-propan-2-ylpteridin-2-yl)amino]-3-methoxybenzamide
CAS: 1331770-20-7
CID: 53354750
Formula: C34H50N8O4
MW: 634.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.8
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass634.39550211
Monoisotopic Mass634.39550211
Topological Polar Surface Area126 Ų
Heavy Atom Count46
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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