Wee1-IN-9
(12Z,16R)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
Molecular Identity
Wee1-IN-9
(12Z,16R)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
PubChem CID: 155132201
2D Structure
Properties
C28H32N8O2
Molecular Formula
512.60
Molecular Weight
g/mol
512.2648
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
101
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
858
Complexity
SMILES
Canonical SMILES
SMILES: CC1(CCC=CCN2C(=O)C3=CN=C(N=C3N2C4=CC=CC1=N4)NC5=CC=C(C=C5)N6CCN(CC6)C)OIsomeric SMILES
SMILES: C[C@]1(CC/C=C\CN2C(=O)C3=CN=C(N=C3N2C4=CC=CC1=N4)NC5=CC=C(C=C5)N6CCN(CC6)C)OSynonyms(11)
WEE1-IN-92510782-14-4SC0191SC-0191HRE3327KCXorb2664076CHEMBL6068560SC 0191 [WHO-DD]EX-A13173HY-16187913,17-Nitrilo-5H,17H-pyrimido[4',5':3,4]pyrazolo[1,2-a][1,2]diazacyclotridecin-5-one, 7,10,11,12-tetrahydro-12-hydroxy-12-methyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-, (8Z,12R)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Wee1-IN-9
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