ID: ALA5283909

Max Phase: Preclinical

Molecular Formula: C33H46N6O6

Molecular Weight: 622.77

Representations

Canonical SMILES:  COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C33H46N6O6/c1-23-14-17-30(43-2)28(20-23)35-33(40)44-26-21-24-12-11-13-25(22-26)38(24)19-10-8-6-4-3-5-7-9-18-34-27-15-16-29(39(41)42)32-31(27)36-45-37-32/h14-17,20,24-26,34H,3-13,18-19,21-22H2,1-2H3,(H,35,40)

Standard InChI Key:  HNRCOVCQYPHDKH-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: 622.77

Molecular Weight (Monoisotopic): 622.3479

AlogP: 7.61

#Rotatable Bonds: 16

Polar Surface Area: 144.89

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.27

CX Basic pKa: 8.73

CX LogP: 6.99

CX LogD: 5.65

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: -0.92

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