(S)-2-Amino-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 Tris-(hydrotrifluoroacetate)

ID: ALA4537517

Chembl Id: CHEMBL4537517

PubChem CID: 155548585

Max Phase: Preclinical

Molecular Formula: C36H45F9N8O9

Molecular Weight: 562.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](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/C30H42N8O3.3C2HF3O2/c31-23(10-7-17-35-30(32)33)29(41)34-16-6-5-8-21-14-18-37(19-15-21)20-27(39)38-25-12-3-1-9-22(25)28(40)36-24-11-2-4-13-26(24)38;3*3-2(4,5)1(6)7/h1-4,9,11-13,21,23H,5-8,10,14-20,31H2,(H,34,41)(H,36,40)(H4,32,33,35);3*(H,6,7)/t23-;;;/m0.../s1

Standard InChI Key:  ONIJRTOENNPBIQ-AQUVTFJZSA-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: 562.72

Molecular Weight (Monoisotopic): 562.3380

AlogP: 2.51

#Rotatable Bonds: 12

Polar Surface Area: 169.67

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 12.20

CX LogP: 1.22

CX LogD: -2.15

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.23

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