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Compounds
ALA1253476

3,3'-((2Z,2'Z)-4,4'-((S)-2-(3,4-dimethoxyphenyl)propylazanediyl)bis(but-2-ene-4,1-diyl))bis(7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one)

ID: ALA1253476

Chembl Id: CHEMBL1253476

PubChem CID: 46939500

Max Phase: Preclinical

Molecular Formula: C43H51N3O8

Molecular Weight: 737.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc([C@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC

Standard 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-/m1/s1

Standard InChI Key: WCJGGTAAPIAIJS-BBFPSNOWSA-N

Alternative Forms

Parent:

ALA1253476
3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2S)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

Associated Targets(Human)

HCN4 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (92 Activities)

Discover Target: HCN4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hcn2 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (15 Activities)

Discover Target: Hcn2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hcn1 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (22 Activities)

Discover Target: Hcn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 737.89	Molecular Weight (Monoisotopic): 737.3676	AlogP: 6.37	#Rotatable Bonds: 17
Polar Surface Area: 99.24	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 8.14	CX LogP: 5.11	CX LogD: 4.30
Aromatic Rings: 3	Heavy Atoms: 54	QED Weighted: 0.15	Np Likeness Score: 0.08

References

1. Melchiorre M, Del Lungo M, Guandalini L, Martini E, Dei S, Manetti D, Scapecchi S, Teodori E, Sartiani L, Mugelli A, Cerbai E, Romanelli MN.. (2010) Design, synthesis, and preliminary biological evaluation of new isoform-selective f-current blockers., 53 (18): [PMID:20795648] [10.1021/jm1006758]

Source

Source(1):

Scientific Literature