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

ID: ALA1253475

Cas Number: 1245568-07-3

PubChem CID: 46937420

Product Number: M611782, Order Now?

Max Phase: Preclinical

Molecular Formula: C43H51N3O8

Molecular Weight: 737.89

Molecule Type: Small molecule

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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-/m0/s1

Standard InChI Key: WCJGGTAAPIAIJS-PSEQGZRXSA-N

Molfile:

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M  END

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

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

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

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]
2. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA.. (2011) Discovery of a novel series of selective HCN1 blockers., 21 (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051]

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source