ID: ALA5281223

Max Phase: Preclinical

Molecular Formula: C64H80IN5O2

Molecular Weight: 951.38

Representations

Canonical SMILES:  C[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]

Standard InChI:  InChI=1S/C64H79N5O2.HI/c1-62(2)54-32-18-21-35-57(54)66(5)59(62)37-12-7-6-8-13-38-60-63(3,4)55-33-19-22-36-58(55)69(60)45-26-11-14-39-61(70)65-42-24-9-10-25-44-68-48-50(52-30-16-20-34-56(52)68)28-23-27-43-67-46-40-64(41-47-67)53-31-17-15-29-51(53)49-71-64;/h6-8,12-13,15-22,29-38,48H,9-11,14,23-28,39-47,49H2,1-5H3;1H

Standard InChI Key:  VKTMFMIRJHBYDG-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: 951.38

Molecular Weight (Monoisotopic): 950.6307

AlogP: 13.78

#Rotatable Bonds: 22

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:

CX Basic pKa: 9.58

CX LogP: 10.46

CX LogD: 8.30

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: -0.32

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