2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-(4-(2-(4-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-5,6-dihydro-4H-benzo[b]thieno[2,3-d]azepine-6-carbonyl)phenyl)nicotinamide

ID: ALA4068301

PubChem CID: 121425655

Max Phase: Preclinical

Molecular Formula: C40H33F3N6O3S

Molecular Weight: 734.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5c(C(F)(F)F)cccc5[nH]4)sc3-c3ccccc32)cc1)c1cccnc1N1CC2(CCOCC2)C1

Standard InChI: InChI=1S/C40H33F3N6O3S/c41-40(42,43)29-7-3-8-30-33(29)47-35(46-30)32-21-25-14-18-49(31-9-2-1-5-27(31)34(25)53-32)38(51)24-10-12-26(13-11-24)45-37(50)28-6-4-17-44-36(28)48-22-39(23-48)15-19-52-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,45,50)(H,46,47)

Standard InChI Key: VCFLTFDVULICKB-UHFFFAOYSA-N

Molfile:

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M  END

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: 734.80	Molecular Weight (Monoisotopic): 734.2287	AlogP: 8.44	#Rotatable Bonds: 5
Polar Surface Area: 103.45	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.40	CX Basic pKa: 5.04	CX LogP: 7.19	CX LogD: 7.19
Aromatic Rings: 6	Heavy Atoms: 53	QED Weighted: 0.18	Np Likeness Score: -1.32

References

1. Fordyce EAF, Brookes DW, Lise-Ciana C, Coates MS, Hunt SF, Ito K, King-Underwood J, Onions ST, Parra GF, Rapeport G, Sherbukhin V, Stockwell JA, Strong P, Thomas JC, Murray J.. (2017) Discovery of novel benzothienoazepine derivatives as potent inhibitors of respiratory syncytial virus., 27 (10): [PMID:28372911] [10.1016/j.bmcl.2017.03.053]

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-(4-(2-(4-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-5,6-dihydro-4H-benzo[b]thieno[2,3-d]azepine-6-carbonyl)phenyl)nicotinamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source