ID: ALA5203000

Max Phase: Preclinical

Molecular Formula: C23H31N3O3

Molecular Weight: 397.52

Representations

Canonical SMILES:  CC(=O)N1CCC(NC(=O)NC23CC4CC(O)(CC(C2)c2ccccc24)C3)CC1

Standard InChI:  InChI=1S/C23H31N3O3/c1-15(27)26-8-6-18(7-9-26)24-21(28)25-22-10-16-12-23(29,14-22)13-17(11-22)20-5-3-2-4-19(16)20/h2-5,16-18,29H,6-14H2,1H3,(H2,24,25,28)

Standard InChI Key:  XNAGCXNQPBEVOZ-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: 397.52

Molecular Weight (Monoisotopic): 397.2365

AlogP: 2.63

#Rotatable Bonds: 2

Polar Surface Area: 81.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.33

CX LogP: 0.24

CX LogD: 0.24

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -0.68

References

1. Codony S, Entrena JM, Calvó-Tusell C, Jora B, González-Cano R, Osuna S, Corpas R, Morisseau C, Pérez B, Barniol-Xicota M, Griñán-Ferré C, Pérez C, Rodríguez-Franco MI, Martínez AL, Loza MI, Pallàs M, Verhelst SHL, Sanfeliu C, Feixas F, Hammock BD, Brea J, Cobos EJ, Vázquez S..  (2022)  Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors.,  65  (20.0): [PMID:36222708] [10.1021/acs.jmedchem.2c00515]

Source

Source(1):

• Scientific Literature