2-(4-(2-Aminoethyl)piperazin-1-yl)-N-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)acetamide tetrakis(trifluoroacetate)

ID: ALA4860752

PubChem CID: 164614731

Max Phase: Preclinical

Molecular Formula: C36H41F12N7O11

Molecular Weight: 519.65

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCN1CCN(CC(=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

Standard InChI: InChI=1S/C28H37N7O3.4C2HF3O2/c29-11-14-32-15-17-34(18-16-32)19-26(36)30-21-9-12-33(13-10-21)20-27(37)35-24-7-3-1-5-22(24)28(38)31-23-6-2-4-8-25(23)35;4*3-2(4,5)1(6)7/h1-8,21H,9-20,29H2,(H,30,36)(H,31,38);4*(H,6,7)

Standard InChI Key: QSWAMTSDRBJUFI-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 66 66  0  0  0  0  0  0  0  0999 V2000
   14.4387  -14.8222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0333  -14.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6232  -14.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427  -13.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3238  -13.7051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427  -12.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4522  -14.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084  -13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953  -14.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779  -13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780  -13.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649  -12.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453  -13.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432  -13.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610  -14.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295  -12.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326  -11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170  -11.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342  -10.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531  -10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -9.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730  -10.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617  -10.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -9.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -8.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -9.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288  -11.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362  -11.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300  -12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111  -12.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080  -13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150  -12.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -9.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515  -11.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3215  -14.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346  -13.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784  -14.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614  -13.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069  -12.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629  -12.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0904  -12.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298  -12.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5134  -12.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084  -13.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264  -10.9643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208  -10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109  -10.9617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -9.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399  -10.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790  -11.1207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736  -10.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635  -11.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830  -10.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8641  -10.0036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830   -9.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9925  -10.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2491  -16.4905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8437  -15.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337  -16.4879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532  -15.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341  -15.3734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532  -14.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2626  -15.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 27  1  0
 18 22  1  0
 28 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 20 33  2  0
 17 34  2  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
  8 45  2  0
 47 46  1  0
 48 47  1  0
 47 49  1  0
 47 50  1  0
 49 51  2  0
 49 52  1  0
 54 53  1  0
 55 54  1  0
 54 56  1  0
 54 57  1  0
 56 58  2  0
 56 59  1  0
 61 60  1  0
 62 61  1  0
 61 63  1  0
 61 64  1  0
 63 65  2  0
 63 66  1  0
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: 519.65	Molecular Weight (Monoisotopic): 519.2958	AlogP: 1.07	#Rotatable Bonds: 7
Polar Surface Area: 114.25	Molecular Species: BASE	HBA: 7	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 9.37	CX LogP: -0.29	CX LogD: -2.31
Aromatic Rings: 2	Heavy Atoms: 38	QED Weighted: 0.50	Np Likeness Score: -1.03

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]

2-(4-(2-Aminoethyl)piperazin-1-yl)-N-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)acetamide tetrakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source