ID: ALA4873979

Max Phase: Preclinical

Molecular Formula: C52H70F12N12O14

Molecular Weight: 859.09

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C44H66N12O6.4C2HF3O2/c1-31(57)50-43(62)36(13-6-7-20-45)52-42(61)35(14-9-21-49-44(46)47)48-22-25-53-26-28-55(29-27-53)39(58)17-8-10-32-18-23-54(24-19-32)30-40(59)56-37-15-4-2-11-33(37)41(60)51-34-12-3-5-16-38(34)56;4*3-2(4,5)1(6)7/h2-5,11-12,15-16,32,35-36,48H,6-10,13-14,17-30,45H2,1H3,(H,51,60)(H,52,61)(H4,46,47,49)(H,50,57,62);4*(H,6,7)/t35-,36-;;;;/m0..../s1

Standard InChI Key:  ODEXJVNPPCASDJ-PHRONXMNSA-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: 859.09

Molecular Weight (Monoisotopic): 858.5228

AlogP: 1.44

#Rotatable Bonds: 21

Polar Surface Area: 251.42

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.62

CX Basic pKa: 12.07

CX LogP: -1.08

CX LogD: -6.06

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -0.41

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