Volasertib
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
Molecular Identity
Volasertib
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
PubChem CID: 10461508
Volasertib is a member of the class of pteridines that is (7R)-7-ethyl-5-methyl-8-(propan-2-yl)-7,8-dihydropteridin-6(5H)-one substituted by a [4-({trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}carbamoyl)-2-methoxyphenyl]amino group at position 2. It is as polo-like kinase 1 inhibitor (IC50 = 0.87 nM) with potential antineoplastic activity. It has a role as an EC 2.7.11.21 (polo kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a secondary carboxamide, a member of benzamides, a monomethoxybenzene, a member of piperazines, a member of pteridines, a substituted aniline, a secondary amino compound, a tertiary amino compound and a member of cyclopropanes.
2D Structure
Properties
C34H50N8O3
Molecular Formula
618.80
Molecular Weight
g/mol
618.4006
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
106
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
996
Complexity
SMILES
Canonical SMILES
SMILES: CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)CIsomeric SMILES
SMILES: CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)CSynonyms(20)
Volasertib755038-65-4BI 6727Volasertib (BI 6727)BI-6727BI6727C34H50N8O3Volasertib [USAN]Volasertib(BI6727)MFCD20926414CHEMBL52769956EM57086EAVolasertib (USAN)n-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamideN-(Trans-4-(4-(cyclopropylMethyl)piperazin-1-yl)cyclohexyl)-4-(((R)-7-ethyl-8-isopropyl-5-Methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)aMino)-3-MethoxybenzaMide
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Volasertib
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