ID: ALA5286943

Max Phase: Preclinical

Molecular Formula: C58H68IN5O2

Molecular Weight: 867.22

Representations

Canonical SMILES:  C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]

Standard InChI:  InChI=1S/C58H67N5O2.HI/c1-56(2)48-24-15-17-26-50(48)60(5)53(56)28-10-7-6-8-11-29-54-57(3,4)49-25-16-18-27-51(49)63(54)38-19-9-12-30-55(64)59-46-32-31-44-33-39-62(52(44)42-46)37-21-20-36-61-40-34-58(35-41-61)47-23-14-13-22-45(47)43-65-58;/h6-8,10-11,13-18,22-29,31-33,39,42H,9,12,19-21,30,34-38,40-41,43H2,1-5H3;1H

Standard InChI Key:  XRKOGBPJCJGXIG-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: 867.22

Molecular Weight (Monoisotopic): 866.5368

AlogP: 12.50

#Rotatable Bonds: 16

Polar Surface Area: 52.75

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.80

CX Basic pKa: 9.48

CX LogP: 8.69

CX LogD: 6.62

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: -0.48

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