ID: ALA4874412

Max Phase: Preclinical

Molecular Formula: C36H43F9N6O9

Molecular Weight: 532.69

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)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/C30H40N6O3.3C2HF3O2/c31-14-17-33-18-20-35(21-19-33)28(37)11-5-6-23-12-15-34(16-13-23)22-29(38)36-26-9-3-1-7-24(26)30(39)32-25-8-2-4-10-27(25)36;3*3-2(4,5)1(6)7/h1-4,7-10,23H,5-6,11-22,31H2,(H,32,39);3*(H,6,7)

Standard InChI Key:  WLEBHKBPXJIRBW-UHFFFAOYSA-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: 532.69

Molecular Weight (Monoisotopic): 532.3162

AlogP: 2.90

#Rotatable Bonds: 8

Polar Surface Area: 102.22

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 1.58

CX LogD: -0.57

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.54

Np Likeness Score: -0.75

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