ID: ALA4865137

Max Phase: Preclinical

Molecular Formula: C43H56F9N13O12

Molecular Weight: 775.92

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)NC1CCN(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/C37H53N13O6.3C2HF3O2/c1-22(32(53)48-28(35(56)45-23(2)51)12-8-18-43-37(40)41)44-34(55)27(11-7-17-42-36(38)39)46-24-15-19-49(20-16-24)21-31(52)50-29-13-5-3-9-25(29)33(54)47-26-10-4-6-14-30(26)50;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,22,24,27-28,46H,7-8,11-12,15-21H2,1-2H3,(H,44,55)(H,47,54)(H,48,53)(H4,38,39,42)(H4,40,41,43)(H,45,51,56);3*(H,6,7)/t22-,27-,28-;;;/m0.../s1

Standard InChI Key:  UWUFLRUKCINCJX-IHUJYYAPSA-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: 775.92

Molecular Weight (Monoisotopic): 775.4242

AlogP: -0.48

#Rotatable Bonds: 17

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: 11.55

CX Basic pKa: 12.14

CX LogP: -3.27

CX LogD: -8.20

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -0.36

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