ID: ALA4863723

Max Phase: Preclinical

Molecular Formula: C52H68F15N13O16

Molecular Weight: 846.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(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/C42H63N13O6.5C2HF3O2/c1-29(56)48-41(61)34(11-6-7-17-43)51-40(60)33(12-8-18-47-42(44)45)46-19-22-52-23-25-54(26-24-52)27-37(57)49-30-15-20-53(21-16-30)28-38(58)55-35-13-4-2-9-31(35)39(59)50-32-10-3-5-14-36(32)55;5*3-2(4,5)1(6)7/h2-5,9-10,13-14,30,33-34,46H,6-8,11-12,15-28,43H2,1H3,(H,49,57)(H,50,59)(H,51,60)(H4,44,45,47)(H,48,56,61);5*(H,6,7)/t33-,34-;;;;;/m0...../s1

Standard InChI Key:  HLVUOTLGLQRVLG-NJYVXCEBSA-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: 846.05

Molecular Weight (Monoisotopic): 845.5024

AlogP: -0.39

#Rotatable Bonds: 20

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: 11.61

CX Basic pKa: 12.06

CX LogP: -2.94

CX LogD: -7.80

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.56

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