ID: ALA4876453

Max Phase: Preclinical

Molecular Formula: C53H71F15N12O15

Molecular Weight: 831.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C43H66N12O5.5C2HF3O2/c1-31(56)49-42(60)36(13-6-7-19-44)51-41(59)35(14-8-20-48-43(45)46)47-21-25-53-28-26-52(27-29-53)22-9-10-32-17-23-54(24-18-32)30-39(57)55-37-15-4-2-11-33(37)40(58)50-34-12-3-5-16-38(34)55;5*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,47H,6-10,13-14,17-30,44H2,1H3,(H,50,58)(H,51,59)(H4,45,46,48)(H,49,56,60);5*(H,6,7)/t35-,36-;;;;;/m0...../s1

Standard InChI Key:  ORHNRASLJVKVAU-WBVZDLBWSA-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: 831.08

Molecular Weight (Monoisotopic): 830.5279

AlogP: 1.52

#Rotatable Bonds: 21

Polar Surface Area: 234.35

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 12.07

CX LogP: -0.56

CX LogD: -6.33

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.33

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