ID: ALA4873621

Max Phase: Preclinical

Molecular Formula: C47H64F9N13O12

Molecular Weight: 832.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)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/C41H61N13O6.3C2HF3O2/c1-26(36(57)52-32(39(60)50-27(2)55)15-10-22-48-41(44)45)49-38(59)31(14-9-21-47-40(42)43)46-20-8-7-11-28-18-23-53(24-19-28)25-35(56)54-33-16-5-3-12-29(33)37(58)51-30-13-4-6-17-34(30)54;3*3-2(4,5)1(6)7/h3-6,12-13,16-17,26,28,31-32,46H,7-11,14-15,18-25H2,1-2H3,(H,49,59)(H,51,58)(H,52,57)(H4,42,43,47)(H4,44,45,48)(H,50,55,60);3*(H,6,7)/t26-,31+,32-;;;/m0.../s1

Standard InChI Key:  LYWNKHWCBIBPPS-WVADTLRHSA-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

Properties

Molecular Weight: 832.02

Molecular Weight (Monoisotopic): 831.4868

AlogP: 0.94

#Rotatable Bonds: 21

Polar Surface Area: 292.85

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 12.18

CX LogP: -1.54

CX LogD: -6.89

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.26

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M..  (2021)  Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity.,  213  [PMID:33571911] [10.1016/j.ejmech.2021.113159]

Source

Source(1):

• Scientific Literature