(S)-2-Acetamido-N1-((S)-1-(((S)-4-methyl-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)pentan-2-yl)amino)-1-oxopropan-2-yl)pentanediamide hydrotrifluoroacetate

ID: ALA4579642

Chembl Id: CHEMBL4579642

PubChem CID: 155565285

Max Phase: Preclinical

Molecular Formula: C42H57F3N8O9

Molecular Weight: 760.94

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H56N8O7.C2HF3O2/c1-25(2)23-32(46-37(52)26(3)43-40(55)31(44-27(4)49)16-17-35(41)50)39(54)42-20-10-9-11-28-18-21-47(22-19-28)24-36(51)48-33-14-7-5-12-29(33)38(53)45-30-13-6-8-15-34(30)48;3-2(4,5)1(6)7/h5-8,12-15,25-26,28,31-32H,9-11,16-24H2,1-4H3,(H2,41,50)(H,42,54)(H,43,55)(H,44,49)(H,45,53)(H,46,52);(H,6,7)/t26-,31-,32-;/m0./s1

Standard InChI Key:  PJMRFVQJHKBEOL-OCBLZGDUSA-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: 760.94

Molecular Weight (Monoisotopic): 760.4272

AlogP: 2.72

#Rotatable Bonds: 18

Polar Surface Area: 212.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.07

CX Basic pKa: 7.22

CX LogP: 0.97

CX LogD: 0.75

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: -0.36

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