ID: ALA4867301

Max Phase: Preclinical

Molecular Formula: C43H57F9N10O11

Molecular Weight: 718.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.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/C37H54N10O5.3C2HF3O2/c1-25(48)43-30(13-8-19-38)36(52)45-35(51)29(14-9-21-42-37(39)40)41-20-7-6-10-26-17-22-46(23-18-26)24-33(49)47-31-15-4-2-11-27(31)34(50)44-28-12-3-5-16-32(28)47;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30,41H,6-10,13-14,17-24,38H2,1H3,(H,43,48)(H,44,50)(H4,39,40,42)(H,45,51,52);3*(H,6,7)/t29-,30-;;;/m0.../s1

Standard InChI Key:  KNMXBMAPPRIYDH-BPTUYQQTSA-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: 718.90

Molecular Weight (Monoisotopic): 718.4279

AlogP: 1.91

#Rotatable Bonds: 18

Polar Surface Area: 227.87

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.42

CX Basic pKa: 12.07

CX LogP: -0.57

CX LogD: -6.06

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.14

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