ID: ALA5274668

Max Phase: Preclinical

Molecular Formula: C40H48N4O3

Molecular Weight: 632.85

Representations

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O

Standard InChI:  InChI=1S/C40H48N4O3/c1-41(2)32-18-19-34-35(27-32)39(46)44(38(34)45)24-11-4-3-10-23-43-28-30(33-15-6-8-17-37(33)43)13-9-12-22-42-25-20-40(21-26-42)36-16-7-5-14-31(36)29-47-40/h5-8,14-19,27-28H,3-4,9-13,20-26,29H2,1-2H3

Standard InChI Key:  AWUMMCMIQCFPGU-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: 632.85

Molecular Weight (Monoisotopic): 632.3726

AlogP: 7.41

#Rotatable Bonds: 13

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: 9.58

CX LogP: 7.10

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: -0.74

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