ID: ALA5208857

Max Phase: Preclinical

Molecular Formula: C27H37N3O3

Molecular Weight: 451.61

Representations

Canonical SMILES:  [2H]C12CC3CC(NC(=O)NC4CCN(C(=O)C5CCOCC5)CC4)(CC(C1)c1ccccc13)C2

Standard InChI:  InChI=1S/C27H37N3O3/c31-25(19-7-11-33-12-8-19)30-9-5-22(6-10-30)28-26(32)29-27-15-18-13-20(16-27)23-3-1-2-4-24(23)21(14-18)17-27/h1-4,18-22H,5-17H2,(H2,28,29,32)/i18D

Standard InChI Key:  KFEQITVWRPLSPF-VAAKKRCDSA-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: 451.61

Molecular Weight (Monoisotopic): 451.2835

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.42

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.73

Np Likeness Score: -1.01

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