ID: ALA5272035

Max Phase: Preclinical

Molecular Formula: C33H44N4O3

Molecular Weight: 544.74

Representations

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(Oc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O

Standard InChI:  InChI=1S/C33H44N4O3/c1-34(2)26-16-17-29-30(23-26)33(39)37(32(29)38)40-31-15-7-13-27-24(9-6-14-28(27)31)10-8-18-35-19-21-36(22-20-35)25-11-4-3-5-12-25/h7,13,15-17,23-25H,3-6,8-12,14,18-22H2,1-2H3

Standard InChI Key:  LVTANUBEUFAQCI-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: 544.74

Molecular Weight (Monoisotopic): 544.3413

AlogP: 5.49

#Rotatable Bonds: 8

Polar Surface Area: 56.33

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: 9.06

CX LogP: 6.38

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -0.57

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