(S)-2-acetamido-5-guanidino-N-((S)-1-(((R)-5-guanidino-1-oxo-1-((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)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tris(trifluoroacetate)

ID: ALA4874785

PubChem CID: 164627386

Max Phase: Preclinical

Molecular Formula: C45H59F9N14O13

Molecular Weight: 832.97

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)NCC(=O)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/C39H56N14O7.3C2HF3O2/c1-23(34(57)51-29(37(60)48-24(2)54)12-8-18-45-39(42)43)47-36(59)28(11-7-17-44-38(40)41)46-21-32(55)49-25-15-19-52(20-16-25)22-33(56)53-30-13-5-3-9-26(30)35(58)50-27-10-4-6-14-31(27)53;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,23,25,28-29,46H,7-8,11-12,15-22H2,1-2H3,(H,47,59)(H,49,55)(H,50,58)(H,51,57)(H4,40,41,44)(H4,42,43,45)(H,48,54,60);3*(H,6,7)/t23-,28+,29-;;;/m0.../s1

Standard InChI Key: BXNMTJSTNGIVGO-BWFPXXJBSA-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: 832.97	Molecular Weight (Monoisotopic): 832.4456	AlogP: -1.37	#Rotatable Bonds: 19
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: 11.53	CX Basic pKa: 12.14	CX LogP: -4.35	CX LogD: -8.42
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.04	Np Likeness Score: -0.51

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-(((R)-5-guanidino-1-oxo-1-((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)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