(S)-2-Acetamido-5-amino-N-((S)-1-(((R)-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)amino)-1-oxopropan-2-yl)pentanamide pentakis(trifluoroacetate)

ID: ALA4872608

PubChem CID: 164623075

Max Phase: Preclinical

Molecular Formula: C55H74F15N13O16

Molecular Weight: 888.13

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)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/C45H69N13O6.5C2HF3O2/c1-31(41(61)54-44(64)37(13-7-19-46)52-32(2)59)51-43(63)36(14-8-20-50-45(47)48)49-21-25-56-28-26-55(27-29-56)22-9-10-33-17-23-57(24-18-33)30-40(60)58-38-15-5-3-11-34(38)42(62)53-35-12-4-6-16-39(35)58;5*3-2(4,5)1(6)7/h3-6,11-12,15-16,31,33,36-37,49H,7-10,13-14,17-30,46H2,1-2H3,(H,51,63)(H,52,59)(H,53,62)(H4,47,48,50)(H,54,61,64);5*(H,6,7)/t31-,36+,37-;;;;;/m0...../s1

Standard InChI Key: FTHDLNPSKQHHNE-URNDRGBWSA-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: 888.13	Molecular Weight (Monoisotopic): 887.5494	AlogP: 0.64	#Rotatable Bonds: 22
Polar Surface Area: 263.45	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.38	CX Basic pKa: 11.98	CX LogP: -1.67	CX LogD: -6.85
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.04	Np Likeness Score: -0.31

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-amino-N-((S)-1-(((R)-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)amino)-1-oxopropan-2-yl)pentanamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source