ID: ALA5271751

Max Phase: Preclinical

Molecular Formula: C24H28N2O

Molecular Weight: 360.50

Representations

Canonical SMILES:  c1ccc2c(c1)COC21CCN(CCCCn2ccc3ccccc32)CC1

Standard InChI:  InChI=1S/C24H28N2O/c1-3-9-22-21(8-1)19-27-24(22)12-17-25(18-13-24)14-5-6-15-26-16-11-20-7-2-4-10-23(20)26/h1-4,7-11,16H,5-6,12-15,17-19H2

Standard InChI Key:  ILTBESPLAHRSLM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 360.50

Molecular Weight (Monoisotopic): 360.2202

AlogP: 4.94

#Rotatable Bonds: 5

Polar Surface Area: 17.40

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.48

CX LogP: 4.25

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.77

References

1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C..  (2023)  Development of Fluorescent 4-[4-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques.,  66  (6): [PMID:36919956] [10.1021/acs.jmedchem.2c01227]

Source

Source(1):

• Scientific Literature