(S)-2-Acetamido-6-amino-N-((S)-1-(((S)-5-guanidino-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)hexanamide tris(hydrotrifluoroacetate)

ID: ALA4454134

Chembl Id: CHEMBL4454134

PubChem CID: 155523888

Max Phase: Preclinical

Molecular Formula: C47H64F9N11O12

Molecular Weight: 804.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=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/C41H61N11O6.3C2HF3O2/c1-27(47-40(58)33(48-28(2)53)15-7-9-21-42)37(55)50-32(16-11-23-46-41(43)44)39(57)45-22-10-8-12-29-19-24-51(25-20-29)26-36(54)52-34-17-5-3-13-30(34)38(56)49-31-14-4-6-18-35(31)52;3*3-2(4,5)1(6)7/h3-6,13-14,17-18,27,29,32-33H,7-12,15-16,19-26,42H2,1-2H3,(H,45,57)(H,47,58)(H,48,53)(H,49,56)(H,50,55)(H4,43,44,46);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1

Standard InChI Key:  FLZOZCRFCFLUBL-OPHLYHHLSA-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: 804.01

Molecular Weight (Monoisotopic): 803.4806

AlogP: 1.80

#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: 12.17

CX Basic pKa: 11.79

CX LogP: -0.56

CX LogD: -5.40

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: -0.15

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