ID: ALA4878646

Max Phase: Preclinical

Molecular Formula: C35H42F9N5O8

Molecular Weight: 489.66

Molecule Type: Unknown

Representations

Canonical SMILES:  NC1CCN(CCCCC2CCN(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/C29H39N5O2.3C2HF3O2/c30-23-14-19-32(20-15-23)16-6-5-7-22-12-17-33(18-13-22)21-28(35)34-26-10-3-1-8-24(26)29(36)31-25-9-2-4-11-27(25)34;3*3-2(4,5)1(6)7/h1-4,8-11,22-23H,5-7,12-21,30H2,(H,31,36);3*(H,6,7)

Standard InChI Key:  QKAUODHATQOXIL-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: 489.66

Molecular Weight (Monoisotopic): 489.3104

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 81.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.19

CX LogP: 2.70

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -0.62

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