Details of the Drug

General Information of Drug (ID: DM08SVH)

Drug Name

MEL57A

Synonyms

CHEMBL1253475; MEL57A; GTPL6260; SCHEMBL16410080; BDBM50326990; 3-[(Z)-4-[[(Z)-4-(7, 8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3, 4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7, 8-dimethoxy-1H-3-benzazepin-2-one

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

737.9

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C43H51N3O8
IUPAC Name: 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
Canonical SMILES: C[C@H](C1=CC(=C(C=C1)OC)OC)CN(C/C=C\\CN2C(=O)CC3=CC(=C(C=C3C=C2)OC)OC)C/C=C\\CN4C(=O)CC5=CC(=C(C=C5C=C4)OC)OC
InChI: InChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1
InChIKey: WCJGGTAAPIAIJS-PSEQGZRXSA-N

Cross-matching ID

PubChem CID: 46937420
ChEBI ID: CHEMBL1253475
TTD ID: D0J0ZK

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hyperpolarization cyclic nucleotide-gated channel 1 (HCN1)	TTNB6UQ	HCN1_HUMAN	Blocker (channel blocker)	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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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: 6260).
2	Novel blockers of hyperpolarization-activated current with isoform selectivity in recombinant cells and native tissue. Br J Pharmacol. 2012 May;166(2):602-16.