Molecule ID: 60202647

IUPAC Name: 2-hydroxy-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

Description: The molecule is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has a role as an antineoplastic agent, an apoptosis inducer, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary amino compound, a tertiary amino compound, a naphthyridine derivative, a primary alpha-hydroxy ketone and an organic heterotricyclic compound.

SMILES: CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1

SELFIES: [C][C][C][C][C][Branch2][Branch1][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][O][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][N][C][C][Ring2][Ring2][C]

InChI: InChI=1S/C26H29N7O2/c1-16-2-5-18(6-3-16)33-22-13-27-10-8-19(22)20-12-28-26(31-25(20)33)30-23-7-4-17-14-32(24(35)15-34)11-9-21(17)29-23/h4,7-8,10,12-13,16,18,34H,2-3,5-6,9,11,14-15H2,1H3,(H,28,29,30,31)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.7