(S)-2-Acetamido-N-((S)-1-(((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)amino)-1-oxopropan-2-yl)-3-(1H-indol-3-yl)propanamide hydrotrifluoroacetate

ID: ALA4555411

Chembl Id: CHEMBL4555411

PubChem CID: 155557118

Max Phase: Preclinical

Molecular Formula: C51H57F3N8O9

Molecular Weight: 869.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)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/C49H56N8O7.C2HF3O2/c1-31(52-49(64)42(53-32(2)58)28-35-29-51-39-14-5-3-12-37(35)39)46(61)55-41(27-34-18-20-36(59)21-19-34)48(63)50-24-10-9-11-33-22-25-56(26-23-33)30-45(60)57-43-16-7-4-13-38(43)47(62)54-40-15-6-8-17-44(40)57;3-2(4,5)1(6)7/h3-8,12-21,29,31,33,41-42,51,59H,9-11,22-28,30H2,1-2H3,(H,50,63)(H,52,64)(H,53,58)(H,54,62)(H,55,61);(H,6,7)/t31-,41-,42-;/m0./s1

Standard InChI Key:  IWLRYBONSKBFHV-CLFAQLJMSA-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: 869.04

Molecular Weight (Monoisotopic): 868.4272

AlogP: 5.08

#Rotatable Bonds: 17

Polar Surface Area: 205.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.50

CX Basic pKa: 7.21

CX LogP: 3.99

CX LogD: 3.77

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.06

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