(S)-2-Acetamido-6-amino-N-((S)-1-(((S)-3-(4-hydroxyphenyl)-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)amino)-1-oxopropan-2-yl)hexanamide tetrakis(hydrotrifluoroacetate)

ID: ALA4554682

PubChem CID: 155556289

Max Phase: Preclinical

Molecular Formula: C58H74F12N10O15

Molecular Weight: 923.17

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](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)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.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C50H70N10O7.4C2HF3O2/c1-35(53-50(67)42(54-36(2)61)14-7-9-23-51)47(64)56-43(33-38-17-19-39(62)20-18-38)49(66)52-24-28-58-31-29-57(30-32-58)25-10-8-11-37-21-26-59(27-22-37)34-46(63)60-44-15-5-3-12-40(44)48(65)55-41-13-4-6-16-45(41)60;4*3-2(4,5)1(6)7/h3-6,12-13,15-20,35,37,42-43,62H,7-11,14,21-34,51H2,1-2H3,(H,52,66)(H,53,67)(H,54,61)(H,55,65)(H,56,64);4*(H,6,7)/t35-,42-,43-;;;;/m0..../s1

Standard InChI Key: JWTAYEULHOKPQE-AKJWTYPSSA-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: 923.17	Molecular Weight (Monoisotopic): 922.5429	AlogP: 3.10	#Rotatable Bonds: 22
Polar Surface Area: 221.78	Molecular Species: BASE	HBA: 11	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.42	CX Basic pKa: 10.28	CX LogP: 1.12	CX LogD: -1.65
Aromatic Rings: 3	Heavy Atoms: 67	QED Weighted: 0.07	Np Likeness Score: -0.34

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-6-amino-N-((S)-1-(((S)-3-(4-hydroxyphenyl)-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)amino)-1-oxopropan-2-yl)hexanamide tetrakis(hydrotrifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source