ID: ALA5284210

Max Phase: Preclinical

Molecular Formula: C39H48N4O6

Molecular Weight: 668.84

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)cccc3C1=O)CC2

Standard InChI:  InChI=1S/C39H48N4O6/c1-40(2)29-13-14-32-33(25-29)39(46)43(38(32)45)19-7-5-6-8-22-49-34-12-9-11-31-30(34)16-21-42(37(31)44)18-10-17-41-20-15-27-23-35(47-3)36(48-4)24-28(27)26-41/h9,11-14,23-25H,5-8,10,15-22,26H2,1-4H3

Standard InChI Key:  IQVNMCIAEZVRGL-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: 668.84

Molecular Weight (Monoisotopic): 668.3574

AlogP: 5.45

#Rotatable Bonds: 15

Polar Surface Area: 91.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 5.00

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.71

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