(S)-2-Acetamido-5-amino-N-((S)-1-(((S)-5-guanidino-1-oxo-1-((2-(4-(3-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propanoyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanamide tetrakis(trifluoroacetate)

ID: ALA4854179

PubChem CID: 164617937

Max Phase: Preclinical

Molecular Formula: C53H71F12N13O15

Molecular Weight: 902.11

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](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(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/C45H67N13O7.4C2HF3O2/c1-30(41(62)54-44(65)36(11-7-19-46)52-31(2)59)51-43(64)35(12-8-20-50-45(47)48)49-21-24-55-25-27-57(28-26-55)39(60)16-15-32-17-22-56(23-18-32)29-40(61)58-37-13-5-3-9-33(37)42(63)53-34-10-4-6-14-38(34)58;4*3-2(4,5)1(6)7/h3-6,9-10,13-14,30,32,35-36,49H,7-8,11-12,15-29,46H2,1-2H3,(H,51,64)(H,52,59)(H,53,63)(H4,47,48,50)(H,54,62,65);4*(H,6,7)/t30-,35-,36-;;;;/m0..../s1

Standard InChI Key: XVNUADDOCGTDHD-SIDQARSZSA-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: 902.11	Molecular Weight (Monoisotopic): 901.5286	AlogP: 0.17	#Rotatable Bonds: 21
Polar Surface Area: 280.52	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.38	CX Basic pKa: 11.98	CX LogP: -2.64	CX LogD: -7.04
Aromatic Rings: 2	Heavy Atoms: 65	QED Weighted: 0.05	Np Likeness Score: -0.45

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)-5-guanidino-1-oxo-1-((2-(4-(3-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)propanoyl)piperazin-1-yl)ethyl)amino)pentan-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