ID: ALA4878717

Max Phase: Preclinical

Molecular Formula: C43H54F12N8O11

Molecular Weight: 630.84

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCCC(=O)NC1CCN(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

Standard InChI:  InChI=1S/C35H50N8O3.4C2HF3O2/c36-35(37)38-19-7-5-14-32(44)39-27-17-23-41(24-18-27)20-8-6-9-26-15-21-42(22-16-26)25-33(45)43-30-12-3-1-10-28(30)34(46)40-29-11-2-4-13-31(29)43;4*3-2(4,5)1(6)7/h1-4,10-13,26-27H,5-9,14-25H2,(H,39,44)(H,40,46)(H4,36,37,38);4*(H,6,7)

Standard InChI Key:  RAANBNBBMKHHCK-UHFFFAOYSA-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: 630.84

Molecular Weight (Monoisotopic): 630.4006

AlogP: 4.03

#Rotatable Bonds: 13

Polar Surface Area: 146.89

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 12.10

CX LogP: 2.23

CX LogD: -2.12

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.69

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