(S)-N1-acetyl-2-((S)-2-((S)-5-amino-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)ethylamino)pentan-2-ylamino)-4-guanidinobutanamido)succinamide pentakis(2,2,2-trifluoroacetate)

ID: ALA4874955

PubChem CID: 164626500

Max Phase: Preclinical

Molecular Formula: C56H75F15N14O17

Molecular Weight: 931.16

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](CC(N)=O)NC(=O)[C@H](CCNC(=N)N)N[C@@H](CCCN)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.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C46H70N14O7.5C2HF3O2/c1-31(61)53-45(67)37(29-40(48)62)56-44(66)36(15-19-52-46(49)50)54-35(12-8-18-47)43(65)51-20-24-58-27-25-57(26-28-58)21-7-6-9-32-16-22-59(23-17-32)30-41(63)60-38-13-4-2-10-33(38)42(64)55-34-11-3-5-14-39(34)60;5*3-2(4,5)1(6)7/h2-5,10-11,13-14,32,35-37,54H,6-9,12,15-30,47H2,1H3,(H2,48,62)(H,51,65)(H,55,64)(H,56,66)(H4,49,50,52)(H,53,61,67);5*(H,6,7)/t35-,36-,37-;;;;;/m0...../s1

Standard InChI Key: OWNBWPUVRNMVOT-IRXHXNBUSA-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: 931.16	Molecular Weight (Monoisotopic): 930.5552	AlogP: -0.51	#Rotatable Bonds: 24
Polar Surface Area: 306.54	Molecular Species: BASE	HBA: 13	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.55	CX Basic pKa: 12.59	CX LogP: -3.05	CX LogD: -8.31
Aromatic Rings: 2	Heavy Atoms: 67	QED Weighted: 0.04	Np Likeness Score: -0.29

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)-N1-acetyl-2-((S)-2-((S)-5-amino-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)ethylamino)pentan-2-ylamino)-4-guanidinobutanamido)succinamide pentakis(2,2,2-trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source