A-910   Click here for help

GtoPdb Ligand ID: 13579

Synonyms: A910 | compound 49 [PMID: 39283694]
Compound class: Synthetic organic
Comment: A-910 is a potent, orally bioavailable kinase inhibitor with selectivity for Mer and Axl receptor tyrosine kinases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 136.01
Molecular weight 694.84
XLogP 1.05
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C1CC2=CC(=CC=C2[C@H](C1)N3CCN(CC3)C[C@@H](CO)O)C4=CC=C(C=C4)CO[C@H]5CCC[C@@H]5NC(=O)C6=C(N)N=CC(=C6)C7=CC=CN=C7F
Isomeric SMILES O=C(N[C@H]1CCC[C@@H]1OCC2=CC=C(C3=CC4=C([C@H](CCC4)N5CCN(C[C@@H](CO)O)CC5)C=C3)C=C2)C6=C(N)N=CC(C7=CC=CN=C7F)=C6
InChI InChI=1S/C40H47FN6O4/c41-38-33(5-3-15-43-38)30-21-34(39(42)44-22-30)40(50)45-35-6-2-8-37(35)51-25-26-9-11-27(12-10-26)28-13-14-32-29(20-28)4-1-7-36(32)47-18-16-46(17-19-47)23-31(49)24-48/h3,5,9-15,20-22,31,35-37,48-49H,1-2,4,6-8,16-19,23-25H2,(H2,42,44)(H,45,50)/t31-,35-,36-,37-/m0/s1
InChI Key LYOFWWMIRHDSLV-AKQLPAHTSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-Amino-N-[(1S,2S)-2-({4-[(5S)-5-{4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl}-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl}methoxy)cyclopentyl]-2′-fluoro[3,3′-bipyridine]-5-carboxamide
Synonyms Click here for help
A910 | compound 49 [PMID: 39283694]
Database Links Click here for help
GtoPdb PubChem SID 504705398
PubChem CID 171524864
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