(S)-2-((S)-2-Acetamido-5-guanidinopentanamido)-6-amino-N-(2-oxo-2-((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)ethyl)hexanamide tris(hydrotrifluoroacetate)

ID: ALA4565234

Chembl Id: CHEMBL4565234

PubChem CID: 155560139

Max Phase: Preclinical

Molecular Formula: C46H62F9N11O12

Molecular Weight: 789.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.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/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(15-10-22-45-40(42)43)39(57)49-31(14-6-8-20-41)38(56)46-25-35(53)44-21-9-7-11-28-18-23-50(24-19-28)26-36(54)51-33-16-4-2-12-29(33)37(55)48-30-13-3-5-17-34(30)51;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,28,31-32H,6-11,14-15,18-26,41H2,1H3,(H,44,53)(H,46,56)(H,47,52)(H,48,55)(H,49,57)(H4,42,43,45);3*(H,6,7)/t31-,32-;;;/m0.../s1

Standard InChI Key:  LFSCUIHETBMNDY-VFDOSWKKSA-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: 789.98

Molecular Weight (Monoisotopic): 789.4650

AlogP: 1.41

#Rotatable Bonds: 21

Polar Surface Area: 256.97

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.27

CX Basic pKa: 15.55

CX LogP: -1.11

CX LogD: -5.97

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -0.25

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