5-(2-(4-(4-(4-(2-Aminoethyl)piperazin-1-yl)-4-oxobutyl)piperidin-1-yl)acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one tris(trifluoroacetate)

ID: ALA4874412

PubChem CID: 164626976

Max Phase: Preclinical

Molecular Formula: C36H43F9N6O9

Molecular Weight: 532.69

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C30H40N6O3.3C2HF3O2/c31-14-17-33-18-20-35(21-19-33)28(37)11-5-6-23-12-15-34(16-13-23)22-29(38)36-26-9-3-1-7-24(26)30(39)32-25-8-2-4-10-27(25)36;3*3-2(4,5)1(6)7/h1-4,7-10,23H,5-6,11-22,31H2,(H,32,39);3*(H,6,7)

Standard InChI Key: WLEBHKBPXJIRBW-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptors; M1 & M2 (498 Activities)

Discover Target: CHRM1

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CHRM4 Tclin Muscarinic acetylcholine receptor M2 and M4 (224 Activities)

Discover Target: CHRM4

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.69	Molecular Weight (Monoisotopic): 532.3162	AlogP: 2.90	#Rotatable Bonds: 8
Polar Surface Area: 102.22	Molecular Species: BASE	HBA: 6	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 9.37	CX LogP: 1.58	CX LogD: -0.57
Aromatic Rings: 2	Heavy Atoms: 39	QED Weighted: 0.54	Np Likeness Score: -0.75

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M.. (2021) Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity., 213 [PMID:33571911] [10.1016/j.ejmech.2021.113159]

5-(2-(4-(4-(4-(2-Aminoethyl)piperazin-1-yl)-4-oxobutyl)piperidin-1-yl)acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one tris(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source