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CD 10899

CAT: 0013-GTR19235979-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235979-01Size:50 mg
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Description
CD 10899 is a hydroxylated metabolite of Volasertib and a potent, ATP-competitive inhibitor of Polo-like kinase 1 (PLK1) with an IC50 of 6 nM. This active metabolite is utilized in cancer research for investigating PLK1 signaling in both in vitro and in vivo experimental models.
CAS Number
1331770-20-7
Field of Research
Cell Biology
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
Storage Conditions
-20°C
Notes
For research use only.

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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