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

ID: ALA4846562

PubChem CID: 164609509

Max Phase: Preclinical

Molecular Formula: C46H62F9N13O12

Molecular Weight: 818.00

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)CNC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(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/C40H59N13O6.3C2HF3O2/c1-26(54)49-38(59)31(14-9-21-47-40(43)44)50-34(55)24-48-37(58)30(13-8-20-46-39(41)42)45-19-7-6-10-27-17-22-52(23-18-27)25-35(56)53-32-15-4-2-11-28(32)36(57)51-29-12-3-5-16-33(29)53;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,27,30-31,45H,6-10,13-14,17-25H2,1H3,(H,48,58)(H,50,55)(H,51,57)(H4,41,42,46)(H4,43,44,47)(H,49,54,59);3*(H,6,7)/t30-,31-;;;/m0.../s1

Standard InChI Key: WMVDDUJQUNRADT-GIHRPWDCSA-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: 818.00	Molecular Weight (Monoisotopic): 817.4711	AlogP: 0.55	#Rotatable Bonds: 21
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: 11.35	CX Basic pKa: 12.23	CX LogP: -2.13	CX LogD: -7.46
Aromatic Rings: 2	Heavy Atoms: 59	QED Weighted: 0.05	Np Likeness Score: -0.35

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

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source