Details of the Drug

General Information of Drug (ID: DMFS06E)

Drug Name

XAC-BY630

Synonyms

XAC-BY630; GTPL3279; 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl) methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]hexanamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

Chemical Identifiers

Formula: C50H54BF2N9O7S
Canonical SMILES: B(N1C(=CC=C1C2=CC=CS2)C=C3C=CC(=N3)C=CC4=CC=C(C=C4)OCC(=O)NCCCCCC(=O)NCCNC(=O)COC5=CC=C(C=C5)C6=NC7=C(N6)C(=O)N(C(=O)N7CCC)CCC)(F)F
InChI: 1S/C50H54BF2N9O7S/c1-3-28-60-48-46(49(66)61(29-4-2)50(60)67)58-47(59-48)35-14-22-40(23-15-35)69-33-45(65)56-27-26-55-43(63)10-6-5-7-25-54-44(64)32-68-39-20-12-34(13-21-39)11-16-36-17-18-37(57-36)31-38-19-24-41(62(38)51(52)53)42-9-8-30-70-42/h8-9,11-24,30-31H,3-7,10,25-29,32-33H2,1-2H3,(H,54,64)(H,55,63)(H,56,65)(H,58,59)/b16-11+,37-31?
InChIKey: UTTCRXDXTRTMKH-ZXOXUTKXSA-N

Cross-matching ID

PubChem CID: 73755041
TTD ID: D05QWQ

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3279).