(S)-2-Acetamido-N1-((S)1-(((S)-4-methyl-1-oxo-1-((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)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanediamide tris(hydrotrifluoroacetate)

ID: ALA4567026

PubChem CID: 155543943

Max Phase: Preclinical

Molecular Formula: C52H71F9N10O13

Molecular Weight: 873.11

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCN(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

Standard InChI: InChI=1S/C46H68N10O7.3C2HF3O2/c1-31(2)29-38(52-43(60)32(3)49-46(63)37(50-33(4)57)16-17-41(47)58)45(62)48-20-24-54-27-25-53(26-28-54)21-10-9-11-34-18-22-55(23-19-34)30-42(59)56-39-14-7-5-12-35(39)44(61)51-36-13-6-8-15-40(36)56;3*3-2(4,5)1(6)7/h5-8,12-15,31-32,34,37-38H,9-11,16-30H2,1-4H3,(H2,47,58)(H,48,62)(H,49,63)(H,50,57)(H,51,61)(H,52,60);3*(H,6,7)/t32-,37-,38-;;;/m0.../s1

Standard InChI Key: LFNQMWJMSBXZBR-OBXLUMITSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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

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: 873.11	Molecular Weight (Monoisotopic): 872.5272	AlogP: 2.34	#Rotatable Bonds: 21
Polar Surface Area: 218.62	Molecular Species: NEUTRAL	HBA: 10	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.02	CX Basic pKa: 8.24	CX LogP: 0.84	CX LogD: -0.29
Aromatic Rings: 2	Heavy Atoms: 63	QED Weighted: 0.10	Np Likeness Score: -0.51

References

1. Pegoli A, Wifling D, Gruber CG, She X, Hübner H, Bernhardt G, Gmeiner P, Keller M.. (2019) Conjugation of Short Peptides to Dibenzodiazepinone-Type Muscarinic Acetylcholine Receptor Ligands Determines M₂R Selectivity., 62 (11): [PMID:31074983] [10.1021/acs.jmedchem.8b01967]

(S)-2-Acetamido-N1-((S)1-(((S)-4-methyl-1-oxo-1-((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)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanediamide tris(hydrotrifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source