(S)-2-Acetamido-5-guanidino-N-((S)-1-((2-(((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)-2-oxoethyl)amino)-1-oxopropan-2-yl)pentanamide tris(trifluoroacetate)

ID: ALA4848683

PubChem CID: 164614387

Max Phase: Preclinical

Molecular Formula: C49H67F9N14O13

Molecular Weight: 889.08

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)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/C43H64N14O7.3C2HF3O2/c1-27(38(61)55-33(41(64)53-28(2)58)15-10-22-50-43(46)47)52-36(59)25-51-40(63)32(14-9-21-49-42(44)45)48-20-8-7-11-29-18-23-56(24-19-29)26-37(60)57-34-16-5-3-12-30(34)39(62)54-31-13-4-6-17-35(31)57;3*3-2(4,5)1(6)7/h3-6,12-13,16-17,27,29,32-33,48H,7-11,14-15,18-26H2,1-2H3,(H,51,63)(H,52,59)(H,54,62)(H,55,61)(H4,44,45,49)(H4,46,47,50)(H,53,58,64);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1

Standard InChI Key: WCULREPIIZZTKC-OPHLYHHLSA-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: 889.08	Molecular Weight (Monoisotopic): 888.5082	AlogP: 0.05	#Rotatable Bonds: 23
Polar Surface Area: 321.95	Molecular Species: BASE	HBA: 11	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.38	CX Basic pKa: 11.90	CX LogP: -2.64	CX LogD: -7.99
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.04	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-((2-(((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)-2-oxoethyl)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