TTT-3002   Click here for help

GtoPdb Ligand ID: 11134

Synonyms: TTT3002
Compound class: Synthetic organic
Comment: TTT-3002 is an experimental indolocarbazole kinase inhibitor. It was originally reported as a LRRK2 inhibitor (including activity against the G2019S and R1441C mutations) [3]. Subsequent analysis revealed that TTT-3002 overcomes activating and drug resistance mutations in FLT3 in acute myeloid leukemia cells [2] and is active against FLT3-associated leukemias in vitro and in vivo [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 103.31
Molecular weight 465.18
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)[C@@]1(N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
Isomeric SMILES CNC(=O)[C@@]1(N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI InChI=1S/C27H23N5O3/c1-26-27(28,25(34)29-2)11-18(35-26)31-16-9-5-3-7-13(16)20-21-15(12-30-24(21)33)19-14-8-4-6-10-17(14)32(26)23(19)22(20)31/h3-10,18H,11-12,28H2,1-2H3,(H,29,34)(H,30,33)/t18-,26+,27-/m0/s1
InChI Key DCAYZGCTSXLIHO-FYCNXDEQSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
TTT3002
Database Links Click here for help
ChEBI CHEBI:88219
GtoPdb PubChem SID 434122194
PubChem CID 92136143
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