(2S,5S,12S)-12-Amino-2-(2-((diaminomethylene)amino)ethyl)-3,10,13-trioxo-N-(2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)-1,4,9-triazacyclotridecane-5-carboxamide pentakis(trifluoroacetate)

ID: ALA4876725

PubChem CID: 164628528

Max Phase: Preclinical

Molecular Formula: C56H72F15N13O17

Molecular Weight: 914.13

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)NC(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.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/C46H67N13O7.5C2HF3O2/c1-31(60)52-44(65)36(15-19-51-46(47)48)55-45(66)37-29-40(61)49-18-8-12-35(53-37)43(64)50-20-24-57-27-25-56(26-28-57)21-7-6-9-32-16-22-58(23-17-32)30-41(62)59-38-13-4-2-10-33(38)42(63)54-34-11-3-5-14-39(34)59;5*3-2(4,5)1(6)7/h2-5,10-11,13-14,32,35-37,53H,6-9,12,15-30H2,1H3,(H,49,61)(H,50,64)(H,54,63)(H,55,66)(H4,47,48,51)(H,52,60,65);5*(H,6,7)/t35-,36-,37-;;;;;/m0...../s1

Standard InChI Key: HUZKXWRKJZMUOH-IRXHXNBUSA-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: 914.13	Molecular Weight (Monoisotopic): 913.5286	AlogP: 0.18	#Rotatable Bonds: 17
Polar Surface Area: 266.53	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.56	CX Basic pKa: 12.64	CX LogP: -2.26	CX LogD: -5.03
Aromatic Rings: 2	Heavy Atoms: 66	QED Weighted: 0.06	Np Likeness Score: -0.44

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]

(2S,5S,12S)-12-Amino-2-(2-((diaminomethylene)amino)ethyl)-3,10,13-trioxo-N-(2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)-1,4,9-triazacyclotridecane-5-carboxamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source