ID: ALA5194022

Max Phase: Preclinical

Molecular Formula: C29H30ClFN2O4

Molecular Weight: 525.02

Representations

Canonical SMILES:  NC(=O)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)

Standard InChI Key:  WLSKNVLLQXLXOI-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: 525.02

Molecular Weight (Monoisotopic): 524.1878

AlogP: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 92.86

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.53

CX Basic pKa: 8.94

CX LogP: 4.92

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.63

References

1. Dichiara M, Artacho-Cordón A, Turnaturi R, Santos-Caballero M, González-Cano R, Pasquinucci L, Barbaraci C, Rodríguez-Gómez I, Gómez-Guzmán M, Marrazzo A, Cobos EJ, Amata E..  (2022)  Dual Sigma-1 receptor antagonists and hydrogen sulfide-releasing compounds for pain treatment: Design, synthesis, and pharmacological evaluation.,  230  [PMID:35016113] [10.1016/j.ejmech.2021.114091]

Source

Source(1):

• Scientific Literature