ID: ALA5203245

Max Phase: Preclinical

Molecular Formula: C25H31ClFN3O2

Molecular Weight: 459.99

Representations

Canonical SMILES:  O=C(NC1CCN(C(=O)C2(F)CC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2

Standard InChI:  InChI=1S/C25H31ClFN3O2/c26-23-11-16-13-24(15-23,14-17(12-23)20-4-2-1-3-19(16)20)29-22(32)28-18-5-9-30(10-6-18)21(31)25(27)7-8-25/h1-4,16-18H,5-15H2,(H2,28,29,32)

Standard InChI Key:  WHFWYHDLWCPIQQ-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: 459.99

Molecular Weight (Monoisotopic): 459.2089

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.32

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -0.80

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