ID: ALA4870127

Max Phase: Preclinical

Molecular Formula: C46H59F15N10O13

Molecular Weight: 674.89

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCCC2CCN(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/C36H54N10O3.5C2HF3O2/c37-29(10-7-16-41-36(38)39)35(49)40-17-21-44-24-22-43(23-25-44)18-6-5-8-27-14-19-45(20-15-27)26-33(47)46-31-12-3-1-9-28(31)34(48)42-30-11-2-4-13-32(30)46;5*3-2(4,5)1(6)7/h1-4,9,11-13,27,29H,5-8,10,14-26,37H2,(H,40,49)(H,42,48)(H4,38,39,41);5*(H,6,7)/t29-;;;;;/m1...../s1

Standard InChI Key:  QTECJQOZTQHYKR-UBJXRDOQSA-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: 674.89

Molecular Weight (Monoisotopic): 674.4380

AlogP: 2.12

#Rotatable Bonds: 15

Polar Surface Area: 176.15

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 12.19

CX LogP: 1.09

CX LogD: -3.20

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: -0.46

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