ID: ALA4872882

Max Phase: Preclinical

Molecular Formula: C37H43F12N7O11

Molecular Weight: 533.68

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN1CCN(CCC(=O)NC2CCN(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.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H39N7O3.4C2HF3O2/c30-12-16-34-19-17-33(18-20-34)15-11-27(37)31-22-9-13-35(14-10-22)21-28(38)36-25-7-3-1-5-23(25)29(39)32-24-6-2-4-8-26(24)36;4*3-2(4,5)1(6)7/h1-8,22H,9-21,30H2,(H,31,37)(H,32,39);4*(H,6,7)

Standard InChI Key:  XVPBWCQTSHHMQU-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: 533.68

Molecular Weight (Monoisotopic): 533.3114

AlogP: 1.46

#Rotatable Bonds: 8

Polar Surface Area: 114.25

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: 9.37

CX LogP: -0.05

CX LogD: -2.59

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: -1.05

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