ID: ALA4876725

Max Phase: Preclinical

Molecular Formula: C56H72F15N13O17

Molecular Weight: 914.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.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/C46H67N13O7.5C2HF3O2/c1-31(60)52-44(65)36(15-19-51-46(47)48)55-45(66)37-29-40(61)49-18-8-12-35(53-37)43(64)50-20-24-57-27-25-56(26-28-57)21-7-6-9-32-16-22-58(23-17-32)30-41(62)59-38-13-4-2-10-33(38)42(63)54-34-11-3-5-14-39(34)59;5*3-2(4,5)1(6)7/h2-5,10-11,13-14,32,35-37,53H,6-9,12,15-30H2,1H3,(H,49,61)(H,50,64)(H,54,63)(H,55,66)(H4,47,48,51)(H,52,60,65);5*(H,6,7)/t35-,36-,37-;;;;;/m0...../s1

Standard InChI Key:  HUZKXWRKJZMUOH-IRXHXNBUSA-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: 914.13

Molecular Weight (Monoisotopic): 913.5286

AlogP: 0.18

#Rotatable Bonds: 17

Polar Surface Area: 266.53

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 12.64

CX LogP: -2.26

CX LogD: -5.03

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.44

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