(R)-2-Amino-5-guanidino-N-(2-(4-(3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propyl)piperazin-1-yl)ethyl)pentanamide pentakis(trifluoroacetate)

ID: ALA4858398

PubChem CID: 164610954

Max Phase: Preclinical

Molecular Formula: C45H56F15N9O14

Molecular Weight: 661.85

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@@H](NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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/C35H51N9O4.5C2HF3O2/c36-35(37)39-15-5-10-29(34(47)48)38-16-20-42-23-21-41(22-24-42)17-6-7-26-13-18-43(19-14-26)25-32(45)44-30-11-3-1-8-27(30)33(46)40-28-9-2-4-12-31(28)44;5*3-2(4,5)1(6)7/h1-4,8-9,11-12,26,29,38H,5-7,10,13-25H2,(H,40,46)(H,47,48)(H4,36,37,39);5*(H,6,7)/t29-;;;;;/m1...../s1

Standard InChI Key: RANCBJGEACYPQV-UBJXRDOQSA-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: 661.85	Molecular Weight (Monoisotopic): 661.4064	AlogP: 2.33	#Rotatable Bonds: 15
Polar Surface Area: 170.36	Molecular Species: ZWITTERION	HBA: 8	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.86	CX Basic pKa: 12.15	CX LogP: -0.03	CX LogD: -2.95
Aromatic Rings: 2	Heavy Atoms: 48	QED Weighted: 0.09	Np Likeness Score: -0.38

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]

(R)-2-Amino-5-guanidino-N-(2-(4-(3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propyl)piperazin-1-yl)ethyl)pentanamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source