ID: ALA4864987

Max Phase: Preclinical

Molecular Formula: C49H65F12N11O13

Molecular Weight: 788.01

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C41H61N11O5.4C2HF3O2/c1-29(38(55)48-34(40(57)46-30(2)53)13-9-18-45-41(42)43)44-19-23-50-26-24-49(25-27-50)20-8-7-10-31-16-21-51(22-17-31)28-37(54)52-35-14-5-3-11-32(35)39(56)47-33-12-4-6-15-36(33)52;4*3-2(4,5)1(6)7/h3-6,11-12,14-15,29,31,34,44H,7-10,13,16-28H2,1-2H3,(H,47,56)(H,48,55)(H4,42,43,45)(H,46,53,57);4*(H,6,7)/t29-,34-;;;;/m0..../s1

Standard InChI Key:  UHQWFSABIISRQZ-LACJQBQISA-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: 788.01

Molecular Weight (Monoisotopic): 787.4857

AlogP: 1.81

#Rotatable Bonds: 18

Polar Surface Area: 208.33

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 12.08

CX LogP: -0.02

CX LogD: -3.49

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -0.49

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