Details of the Drug

General Information of Drug (ID: DM4235F)

Drug Name

2-Cl-ADP(alpha-BH3)

Synonyms

2-Cl-ADP(alpha-BH3); GTPL8447; CHEMBL2386491; BDBM50435011

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

#Ro5 Violations (Lipinski):
1

Molecular Weight

455.45

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

14

Chemical Identifiers

Formula: C10H13BClN5O9P2-
Canonical SMILES: [B-][P@@](=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)OP(=O)(O)O
InChI: InChI=1S/C10H13BClN5O9P2/c11-27(20,26-28(21,22)23)24-1-3-5(18)6(19)9(25-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)(H2,21,22,23)/q-1/t3-,5-,6-,9-,27-/m1/s1
InChIKey: XLTJNJOUVKOQCW-MWZJDIDNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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: 8447).
2	Highly efficient biocompatible neuroprotectants with dual activity as antioxidants and P2Y receptor agonists. J Med Chem. 2013 Jun 27;56(12):4938-52.