ID: ALA5284531

Max Phase: Preclinical

Molecular Formula: C34H36N4O3

Molecular Weight: 548.69

Representations

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(c1ccc3ccn(CCCCN4CCC5(CC4)OCc4ccccc45)c3c1)C2=O

Standard InChI:  InChI=1S/C34H36N4O3/c1-35(2)26-11-12-28-29(21-26)33(40)38(32(28)39)27-10-9-24-13-18-37(31(24)22-27)17-6-5-16-36-19-14-34(15-20-36)30-8-4-3-7-25(30)23-41-34/h3-4,7-13,18,21-22H,5-6,14-17,19-20,23H2,1-2H3

Standard InChI Key:  YNRCGCRRNOTJIA-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: 548.69

Molecular Weight (Monoisotopic): 548.2787

AlogP: 5.81

#Rotatable Bonds: 7

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: 9.48

CX LogP: 4.96

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.00

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