(S)-2-Acetamido-5-amino-N-((S)-4-guanidino-1-oxo-1-((4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)amino)butan-2-yl)pentanamide tris(trifluoroacetate)

ID: ALA4846958

PubChem CID: 164609301

Max Phase: Preclinical

Molecular Formula: C42H55F9N10O11

Molecular Weight: 704.88

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](CCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)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/C36H52N10O5.3C2HF3O2/c1-24(47)42-29(12-8-18-37)35(51)44-34(50)28(15-20-41-36(38)39)40-19-7-6-9-25-16-21-45(22-17-25)23-32(48)46-30-13-4-2-10-26(30)33(49)43-27-11-3-5-14-31(27)46;3*3-2(4,5)1(6)7/h2-5,10-11,13-14,25,28-29,40H,6-9,12,15-23,37H2,1H3,(H,42,47)(H,43,49)(H4,38,39,41)(H,44,50,51);3*(H,6,7)/t28-,29+;;;/m0.../s1

Standard InChI Key: WIENFCFFXQRCAI-JSPCEGANSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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

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: 704.88	Molecular Weight (Monoisotopic): 704.4122	AlogP: 1.52	#Rotatable Bonds: 17
Polar Surface Area: 227.87	Molecular Species: BASE	HBA: 9	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.32	CX Basic pKa: 13.09	CX LogP: -1.10	CX LogD: -5.90
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.07	Np Likeness Score: -0.14

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)-4-guanidino-1-oxo-1-((4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)amino)butan-2-yl)pentanamide tris(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source