(S)-2-Acetamido-6-amino-N-((S)-5-guanidino-1-oxo-1-((2-(4-(2-oxo-2-(((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)ethyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)hexanamide pentakis(trifluoroacetate)

ID: ALA4863723

PubChem CID: 164622169

Max Phase: Preclinical

Molecular Formula: C52H68F15N13O16

Molecular Weight: 846.05

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C42H63N13O6.5C2HF3O2/c1-29(56)48-41(61)34(11-6-7-17-43)51-40(60)33(12-8-18-47-42(44)45)46-19-22-52-23-25-54(26-24-52)27-37(57)49-30-15-20-53(21-16-30)28-38(58)55-35-13-4-2-9-31(35)39(59)50-32-10-3-5-14-36(32)55;5*3-2(4,5)1(6)7/h2-5,9-10,13-14,30,33-34,46H,6-8,11-12,15-28,43H2,1H3,(H,49,57)(H,50,59)(H,51,60)(H4,44,45,47)(H,48,56,61);5*(H,6,7)/t33-,34-;;;;;/m0...../s1

Standard InChI Key: HLVUOTLGLQRVLG-NJYVXCEBSA-N

Molfile:

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M  END

Associated Targets(Human)

CHRM3 Tclin Muscarinic acetylcholine receptors; M2 & M3 (708 Activities)

Discover Target: CHRM3

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

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

Discover Target: CHRM3

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 and M5 (162 Activities)

Discover Target: CHRM2

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: 846.05	Molecular Weight (Monoisotopic): 845.5024	AlogP: -0.39	#Rotatable Bonds: 20
Polar Surface Area: 263.45	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.61	CX Basic pKa: 12.06	CX LogP: -2.94	CX LogD: -7.80
Aromatic Rings: 2	Heavy Atoms: 61	QED Weighted: 0.05	Np Likeness Score: -0.56

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]

(S)-2-Acetamido-6-amino-N-((S)-5-guanidino-1-oxo-1-((2-(4-(2-oxo-2-(((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)ethyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)hexanamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source