ID: ALA4873077

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1

Standard InChI:  InChI=1S/C23H26N4O2/c1-17-3-5-18(6-4-17)16-26-11-13-27(14-12-26)23(29)22(28)24-20-7-8-21-19(15-20)9-10-25(21)2/h3-10,15H,11-14,16H2,1-2H3,(H,24,28)

Standard InChI Key:  RTVAJYMKSUWXID-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: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 57.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa: 6.46

CX LogP: 3.22

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.76

References

1. Ledneczki I, Horváth A, Tapolcsányi P, Éles J, Molnár KD, Vágó I, Visegrády A, Kiss L, Szigetvári Á, Kóti J, Krámos B, Mahó S, Holm P, Kolok S, Fodor L, Thán M, Kostyalik D, Balázs O, Vastag M, Greiner I, Lévay G, Lendvai B, Némethy Z..  (2021)  HTS-based discovery and optimization of novel positive allosteric modulators of the α7 nicotinic acetylcholine receptor.,  222  [PMID:34111828] [10.1016/j.ejmech.2021.113560]

Source

Source(1):

• Scientific Literature