ID: ALA4645845

Max Phase: Preclinical

Molecular Formula: C38H44F9N7O9

Molecular Weight: 571.73

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.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/C32H41N7O3.3C2HF3O2/c33-16-17-34-30(40)13-12-25-21-38(23-35-25)18-6-5-7-24-14-19-37(20-15-24)22-31(41)39-28-10-3-1-8-26(28)32(42)36-27-9-2-4-11-29(27)39;3*3-2(4,5)1(6)7/h1-4,8-11,21,23-24H,5-7,12-20,22,33H2,(H,34,40)(H,36,42);3*(H,6,7)

Standard InChI Key:  NTUVDDUKYAUHAH-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: 571.73

Molecular Weight (Monoisotopic): 571.3271

AlogP: 3.70

#Rotatable Bonds: 12

Polar Surface Area: 125.59

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 1.95

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -0.72

References

1. She X, Pegoli A, Gruber CG, Wifling D, Carpenter J, Hübner H, Chen M, Wan J, Bernhardt G, Gmeiner P, Holliday ND, Keller M..  (2020)  Red-Emitting Dibenzodiazepinone Derivatives as Fluorescent Dualsteric Probes for the Muscarinic Acetylcholine M₂ Receptor.,  63  (8): [PMID:32233403] [10.1021/acs.jmedchem.9b02172]

2. Gruber, Corinna G., Pegoli, Andrea, Muller, Christoph, Gratz, Lukas, She, Xueke, Keller, Max.  (2020)  Differently fluorescence-labelled dibenzodiazepinone-type muscarinic acetylcholine receptor ligands with high M2R affinity,  11  (7.0): [PMID:33479678] [10.1039/d0md00137f]

Source

Source(1):

• Scientific Literature