(S)-2-Acetamido-N-((S)-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)propanamide hydrotrifluoroacetate

ID: ALA4456524

Chembl Id: CHEMBL4456524

PubChem CID: 155525064

Max Phase: Preclinical

Molecular Formula: C34H43F3N6O7

Molecular Weight: 590.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H42N6O5.C2HF3O2/c1-21(35-31(42)22(2)34-23(3)39)30(41)33-17-9-8-10-24-15-18-37(19-16-24)20-29(40)38-27-13-6-4-11-25(27)32(43)36-26-12-5-7-14-28(26)38;3-2(4,5)1(6)7/h4-7,11-14,21-22,24H,8-10,15-20H2,1-3H3,(H,33,41)(H,34,39)(H,35,42)(H,36,43);(H,6,7)/t21-,22-;/m0./s1

Standard InChI Key:  GWVDWTAHBGFKKT-VROPFNGYSA-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: 590.72

Molecular Weight (Monoisotopic): 590.3217

AlogP: 2.94

#Rotatable Bonds: 11

Polar Surface Area: 139.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 7.22

CX LogP: 1.42

CX LogD: 1.20

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.58

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