(S)-2-acetamido-5-guanidino-N-((S)-1-oxo-1-((2-(4-(4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)propan-2-yl))pentanamide tetrakis(trifluoroacetate)

ID: ALA4847898

PubChem CID: 164612661

Max Phase: Preclinical

Molecular Formula: C51H68F12N12O14

Molecular Weight: 845.06

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](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(CCCCC2CCN(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

Standard InChI: InChI=1S/C43H64N12O6.4C2HF3O2/c1-30(40(59)51-35(42(61)49-31(2)56)13-9-18-47-43(44)45)48-38(57)28-46-19-23-53-26-24-52(25-27-53)20-8-7-10-32-16-21-54(22-17-32)29-39(58)55-36-14-5-3-11-33(36)41(60)50-34-12-4-6-15-37(34)55;4*3-2(4,5)1(6)7/h3-6,11-12,14-15,30,32,35,46H,7-10,13,16-29H2,1-2H3,(H,48,57)(H,50,60)(H,51,59)(H4,44,45,47)(H,49,56,61);4*(H,6,7)/t30-,35-;;;;/m0..../s1

Standard InChI Key: LJXMZZBRBMPIDI-KEYWGVPBSA-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: 845.06	Molecular Weight (Monoisotopic): 844.5072	AlogP: 0.92	#Rotatable Bonds: 20
Polar Surface Area: 237.43	Molecular Species: BASE	HBA: 11	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.53	CX Basic pKa: 11.96	CX LogP: -1.13	CX LogD: -4.54
Aromatic Rings: 2	Heavy Atoms: 61	QED Weighted: 0.05	Np Likeness Score: -0.58

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-5-guanidino-N-((S)-1-oxo-1-((2-(4-(4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)propan-2-yl))pentanamide tetrakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source