ID: ALA4852646

Max Phase: Preclinical

Molecular Formula: C55H70F15N13O17

Molecular Weight: 900.10

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(CCCC3CCN(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/C45H65N13O7.5C2HF3O2/c1-30(59)51-43(64)35(14-18-50-45(46)47)54-44(65)36-28-39(60)48-17-6-11-34(52-36)42(63)49-19-23-56-26-24-55(25-27-56)20-7-8-31-15-21-57(22-16-31)29-40(61)58-37-12-4-2-9-32(37)41(62)53-33-10-3-5-13-38(33)58;5*3-2(4,5)1(6)7/h2-5,9-10,12-13,31,34-36,52H,6-8,11,14-29H2,1H3,(H,48,60)(H,49,63)(H,53,62)(H,54,65)(H4,46,47,50)(H,51,59,64);5*(H,6,7)/t34-,35-,36-;;;;;/m0...../s1

Standard InChI Key:  VDXVZLQXPJDGSZ-QCEVHHGWSA-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: 900.10

Molecular Weight (Monoisotopic): 899.5130

AlogP: -0.21

#Rotatable Bonds: 16

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: -2.70

CX LogD: -5.50

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -0.45

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