ID: ALA5280109

Max Phase: Preclinical

Molecular Formula: C37H42N4O3

Molecular Weight: 590.77

Representations

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(CCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O

Standard InChI:  InChI=1S/C37H42N4O3/c1-38(2)29-15-16-31-32(24-29)36(43)41(35(31)42)21-9-20-40-25-27(30-12-4-6-14-34(30)40)10-7-8-19-39-22-17-37(18-23-39)33-13-5-3-11-28(33)26-44-37/h3-6,11-16,24-25H,7-10,17-23,26H2,1-2H3

Standard InChI Key:  CRZASBFWOSAHCR-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: 590.77

Molecular Weight (Monoisotopic): 590.3257

AlogP: 6.24

#Rotatable Bonds: 10

Polar Surface Area: 58.02

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.59

CX LogP: 5.69

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.84

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