ID: ALA4854886

Max Phase: Preclinical

Molecular Formula: C55H74F15N13O16

Molecular Weight: 888.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)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/C45H69N13O6.5C2HF3O2/c1-31(41(61)54-44(64)37(13-7-19-46)52-32(2)59)51-43(63)36(14-8-20-50-45(47)48)49-21-25-56-28-26-55(27-29-56)22-9-10-33-17-23-57(24-18-33)30-40(60)58-38-15-5-3-11-34(38)42(62)53-35-12-4-6-16-39(35)58;5*3-2(4,5)1(6)7/h3-6,11-12,15-16,31,33,36-37,49H,7-10,13-14,17-30,46H2,1-2H3,(H,51,63)(H,52,59)(H,53,62)(H4,47,48,50)(H,54,61,64);5*(H,6,7)/t31-,36-,37-;;;;;/m0...../s1

Standard InChI Key:  FTHDLNPSKQHHNE-OUOHYALTSA-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: 888.13

Molecular Weight (Monoisotopic): 887.5494

AlogP: 0.64

#Rotatable Bonds: 22

Polar Surface Area: 263.45

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 11.98

CX LogP: -1.67

CX LogD: -6.85

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.31

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