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

ID: ALA4865137

PubChem CID: 164621360

Max Phase: Preclinical

Molecular Formula: C43H56F9N13O12

Molecular Weight: 775.92

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)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)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/C37H53N13O6.3C2HF3O2/c1-22(32(53)48-28(35(56)45-23(2)51)12-8-18-43-37(40)41)44-34(55)27(11-7-17-42-36(38)39)46-24-15-19-49(20-16-24)21-31(52)50-29-13-5-3-9-25(29)33(54)47-26-10-4-6-14-30(26)50;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,22,24,27-28,46H,7-8,11-12,15-21H2,1-2H3,(H,44,55)(H,47,54)(H,48,53)(H4,38,39,42)(H4,40,41,43)(H,45,51,56);3*(H,6,7)/t22-,27-,28-;;;/m0.../s1

Standard InChI Key: UWUFLRUKCINCJX-IHUJYYAPSA-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: 775.92	Molecular Weight (Monoisotopic): 775.4242	AlogP: -0.48	#Rotatable Bonds: 17
Polar Surface Area: 292.85	Molecular Species: BASE	HBA: 10	HBD: 11
#RO5 Violations: 2	HBA (Lipinski): 19	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.55	CX Basic pKa: 12.14	CX LogP: -3.27	CX LogD: -8.20
Aromatic Rings: 2	Heavy Atoms: 56	QED Weighted: 0.06	Np Likeness Score: -0.36

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-((S)-5-guanidino-1-oxo-1-(((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tris(trifluoroacetate)(

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source