(S)-2-Acetamido-5-amino-N-((S)-1-(((S)-4-((diaminomethylene)amino)-1-oxo-1-((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)piperidin-4-yl)amino)butan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tetrakis(trifluoroacetate)

ID: ALA4861252

PubChem CID: 164615274

Max Phase: Preclinical

Molecular Formula: C52H70F12N12O14

Molecular Weight: 859.09

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](CCNC(=N)N)NC1CCN(CCCCC2CCN(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

Standard InChI: InChI=1S/C44H66N12O6.4C2HF3O2/c1-29(40(59)53-43(62)35(13-9-21-45)50-30(2)57)49-42(61)36(16-22-48-44(46)47)51-32-19-26-54(27-20-32)23-8-7-10-31-17-24-55(25-18-31)28-39(58)56-37-14-5-3-11-33(37)41(60)52-34-12-4-6-15-38(34)56;4*3-2(4,5)1(6)7/h3-6,11-12,14-15,29,31-32,35-36,51H,7-10,13,16-28,45H2,1-2H3,(H,49,61)(H,50,57)(H,52,60)(H4,46,47,48)(H,53,59,62);4*(H,6,7)/t29-,35-,36-;;;;/m0..../s1

Standard InChI Key: UWJWREBHCLXDRR-WBMNSFSHSA-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: 859.09	Molecular Weight (Monoisotopic): 858.5228	AlogP: 1.49	#Rotatable Bonds: 20
Polar Surface Area: 260.21	Molecular Species: BASE	HBA: 11	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.30	CX Basic pKa: 12.02	CX LogP: -1.62	CX LogD: -7.44
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.05	Np Likeness Score: -0.28

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-(((S)-4-((diaminomethylene)amino)-1-oxo-1-((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)piperidin-4-yl)amino)butan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tetrakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source