N-(4-(1-(2-Oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e]-[1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)propionamide Hydrotrifluoroacetate

ID: ALA4569929

Chembl Id: CHEMBL4569929

PubChem CID: 155551902

Max Phase: Preclinical

Molecular Formula: C29H35F3N4O5

Molecular Weight: 462.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H34N4O3.C2HF3O2/c1-2-25(32)28-16-8-7-9-20-14-17-30(18-15-20)19-26(33)31-23-12-5-3-10-21(23)27(34)29-22-11-4-6-13-24(22)31;3-2(4,5)1(6)7/h3-6,10-13,20H,2,7-9,14-19H2,1H3,(H,28,32)(H,29,34);(H,6,7)

Standard InChI Key:  ZWWSYSXCCVJTLJ-UHFFFAOYSA-N

Molecule Features

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: 462.59

Molecular Weight (Monoisotopic): 462.2631

AlogP: 4.33

#Rotatable Bonds: 8

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.22

CX LogP: 3.19

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.73

References

1. Pegoli A, Wifling D, Gruber CG, She X, Hübner H, Bernhardt G, Gmeiner P, Keller M..  (2019)  Conjugation of Short Peptides to Dibenzodiazepinone-Type Muscarinic Acetylcholine Receptor Ligands Determines M₂R Selectivity.,  62  (11): [PMID:31074983] [10.1021/acs.jmedchem.8b01967]

Source

Source(1):

• Scientific Literature