(S)-2-Acetamido-N-((S)-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)propan-2-yl)propanamide tris(hydrotrifluoroacetate)

ID: ALA4548432

PubChem CID: 155554567

Max Phase: Preclinical

Molecular Formula: C44H57F9N8O11

Molecular Weight: 702.90

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](C)C(=O)N[C@@H](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/C38H54N8O5.3C2HF3O2/c1-27(41-37(50)28(2)40-29(3)47)36(49)39-17-21-44-24-22-43(23-25-44)18-9-8-10-30-15-19-45(20-16-30)26-35(48)46-33-13-6-4-11-31(33)38(51)42-32-12-5-7-14-34(32)46;3*3-2(4,5)1(6)7/h4-7,11-14,27-28,30H,8-10,15-26H2,1-3H3,(H,39,49)(H,40,47)(H,41,50)(H,42,51);3*(H,6,7)/t27-,28-;;;/m0.../s1

Standard InChI Key: CGXNRRHBQWLRSO-HVVJQNAGSA-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: 702.90	Molecular Weight (Monoisotopic): 702.4217	AlogP: 2.56	#Rotatable Bonds: 14
Polar Surface Area: 146.43	Molecular Species: BASE	HBA: 8	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.38	CX Basic pKa: 13.72	CX LogP: 1.28	CX LogD: 0.15
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.22	Np Likeness Score: -0.73

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-N-((S)-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)propan-2-yl)propanamide tris(hydrotrifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source