(S)-2-Acetamido-5-amino-N-((S)-1-(((S)-4-guanidino-1-oxo-1-((2-(4-(3-oxo-3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5Hdibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)propyl)piperazin-1-yl)ethyl)amino)butan-2-yl)amino)-1-oxopropan-2-yl)pentanamide pentakis(trifluoroacetate)

ID: ALA4869723

PubChem CID: 164620269

Max Phase: Preclinical

Molecular Formula: C54H71F15N14O17

Molecular Weight: 903.10

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)NCCN1CCN(CCC(=O)NC2CCN(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.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C44H66N14O7.5C2HF3O2/c1-29(40(62)54-43(65)35(10-7-17-45)51-30(2)59)50-42(64)34(13-18-49-44(46)47)48-19-23-56-26-24-55(25-27-56)22-16-38(60)52-31-14-20-57(21-15-31)28-39(61)58-36-11-5-3-8-32(36)41(63)53-33-9-4-6-12-37(33)58;5*3-2(4,5)1(6)7/h3-6,8-9,11-12,29,31,34-35,48H,7,10,13-28,45H2,1-2H3,(H,50,64)(H,51,59)(H,52,60)(H,53,63)(H4,46,47,49)(H,54,62,65);5*(H,6,7)/t29-,34-,35-;;;;;/m0...../s1

Standard InChI Key: AFDRPMSXUAAFLL-XAJDFITESA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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

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: 903.10	Molecular Weight (Monoisotopic): 902.5239	AlogP: -1.27	#Rotatable Bonds: 21
Polar Surface Area: 292.55	Molecular Species: BASE	HBA: 13	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.38	CX Basic pKa: 12.00	CX LogP: -4.34	CX LogD: -8.73
Aromatic Rings: 2	Heavy Atoms: 65	QED Weighted: 0.05	Np Likeness Score: -0.55

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-guanidino-1-oxo-1-((2-(4-(3-oxo-3-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5Hdibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)propyl)piperazin-1-yl)ethyl)amino)butan-2-yl)amino)-1-oxopropan-2-yl)pentanamide pentakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source