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

ID: ALA4860171

PubChem CID: 164617649

Max Phase: Preclinical

Molecular Formula: C37H46F6N10O10

Molecular Weight: 676.78

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C33H44N10O6.2C2HF3O2/c1-20(30(47)41-25(32(49)38-21(2)44)10-7-15-36-33(34)35)37-18-28(45)39-22-13-16-42(17-14-22)19-29(46)43-26-11-5-3-8-23(26)31(48)40-24-9-4-6-12-27(24)43;2*3-2(4,5)1(6)7/h3-6,8-9,11-12,20,22,25,37H,7,10,13-19H2,1-2H3,(H,39,45)(H,40,48)(H,41,47)(H4,34,35,36)(H,38,44,49);2*(H,6,7)/t20-,25-;;/m0../s1

Standard InChI Key: QDLLMJYKJXHXIA-XNWXRBIGSA-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: 676.78	Molecular Weight (Monoisotopic): 676.3445	AlogP: -0.11	#Rotatable Bonds: 13
Polar Surface Area: 230.95	Molecular Species: BASE	HBA: 9	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.60	CX Basic pKa: 12.07	CX LogP: -2.71	CX LogD: -4.60
Aromatic Rings: 2	Heavy Atoms: 49	QED Weighted: 0.08	Np Likeness Score: -0.67

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-guanidino-N-((S)-1-oxo-1-(2-oxo-2-(((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)amino)ethyl)amino)propan-2-yl)pentanamidbis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source