(S)-2-Acetamido-6-amino-N-((S)-5-guanidino-1-oxo-1-((2-(4-(3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)hexanamide pentakis(trifluoroacetate)

ID: ALA4876453

PubChem CID: 164627444

Max Phase: Preclinical

Molecular Formula: C53H71F15N12O15

Molecular Weight: 831.08

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](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(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.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C43H66N12O5.5C2HF3O2/c1-31(56)49-42(60)36(13-6-7-19-44)51-41(59)35(14-8-20-48-43(45)46)47-21-25-53-28-26-52(27-29-53)22-9-10-32-17-23-54(24-18-32)30-39(57)55-37-15-4-2-11-33(37)40(58)50-34-12-3-5-16-38(34)55;5*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,47H,6-10,13-14,17-30,44H2,1H3,(H,50,58)(H,51,59)(H4,45,46,48)(H,49,56,60);5*(H,6,7)/t35-,36-;;;;;/m0...../s1

Standard InChI Key: ORHNRASLJVKVAU-WBVZDLBWSA-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: 831.08	Molecular Weight (Monoisotopic): 830.5279	AlogP: 1.52	#Rotatable Bonds: 21
Polar Surface Area: 234.35	Molecular Species: BASE	HBA: 11	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.61	CX Basic pKa: 12.07	CX LogP: -0.56	CX LogD: -6.33
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.05	Np Likeness Score: -0.33

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-6-amino-N-((S)-5-guanidino-1-oxo-1-((2-(4-(3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)hexanamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source