(S)-2-Acetamido-N-((S)-3-(4-hydroxyphenyl)-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)propan-2-yl)-3-(1H-indol-3-yl)propanamide hydrotrifluoroacetate

ID: ALA4582069

Chembl Id: CHEMBL4582069

PubChem CID: 155554261

Max Phase: Preclinical

Molecular Formula: C48H52F3N7O8

Molecular Weight: 797.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C46H51N7O6.C2HF3O2/c1-30(54)49-40(27-33-28-48-37-13-4-2-11-35(33)37)46(59)51-39(26-32-17-19-34(55)20-18-32)45(58)47-23-9-8-10-31-21-24-52(25-22-31)29-43(56)53-41-15-6-3-12-36(41)44(57)50-38-14-5-7-16-42(38)53;3-2(4,5)1(6)7/h2-7,11-20,28,31,39-40,48,55H,8-10,21-27,29H2,1H3,(H,47,58)(H,49,54)(H,50,57)(H,51,59);(H,6,7)/t39-,40-;/m0./s1

Standard InChI Key:  PUNWAIOJTMCELI-OFUZFLEOSA-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: 797.96

Molecular Weight (Monoisotopic): 797.3901

AlogP: 5.58

#Rotatable Bonds: 15

Polar Surface Area: 175.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.50

CX Basic pKa: 7.21

CX LogP: 4.52

CX LogD: 4.30

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -0.26

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