(S)-2-Acetamido-5-guanidino-N-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)-piperidin-4-yl)butyl)pentanamide Bis(hydrotrifluoroacetate)

ID: ALA4450522

Chembl Id: CHEMBL4450522

PubChem CID: 155521382

Max Phase: Preclinical

Molecular Formula: C36H46F6N8O8

Molecular Weight: 604.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=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

Standard InChI:  InChI=1S/C32H44N8O4.2C2HF3O2/c1-22(41)37-26(12-8-18-36-32(33)34)31(44)35-17-7-6-9-23-15-19-39(20-16-23)21-29(42)40-27-13-4-2-10-24(27)30(43)38-25-11-3-5-14-28(25)40;2*3-2(4,5)1(6)7/h2-5,10-11,13-14,23,26H,6-9,12,15-21H2,1H3,(H,35,44)(H,37,41)(H,38,43)(H4,33,34,36);2*(H,6,7)/t26-;;/m0../s1

Standard InChI Key:  DKPGVUYSIDXKGH-ROPHLPQBSA-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: 604.76

Molecular Weight (Monoisotopic): 604.3486

AlogP: 2.68

#Rotatable Bonds: 13

Polar Surface Area: 172.75

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.01

CX Basic pKa: 12.07

CX LogP: 0.76

CX LogD: -1.59

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: -0.32

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