1-(1-Acetyl-piperidin-4-yl)-3-(2-oxa-tricyclo[3.3.1.1(3,7)]dec-1-yl)-urea

ID: ALA4759592

Chembl Id: CHEMBL4759592

PubChem CID: 126508790

Max Phase: Preclinical

Molecular Formula: C17H27N3O3

Molecular Weight: 321.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1

Standard InChI:  InChI=1S/C17H27N3O3/c1-11(21)20-4-2-14(3-5-20)18-16(22)19-17-9-12-6-13(10-17)8-15(7-12)23-17/h12-15H,2-10H2,1H3,(H2,18,19,22)

Standard InChI Key:  CMZPZHKQYHIDFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759592

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.42

Molecular Weight (Monoisotopic): 321.2052

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.16

CX Basic pKa: ┄

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.51

References

1. Codony S,Pujol E,Pizarro J,Feixas F,Valverde E,Loza MI,Brea JM,Saez E,Oyarzabal J,Pineda-Lucena A,Pérez B,Pérez C,Rodríguez-Franco MI,Leiva R,Osuna S,Morisseau C,Hammock BD,Vázquez-Carrera M,Vázquez S.  (2020)  2-Oxaadamant-1-yl Ureas as Soluble Epoxide Hydrolase Inhibitors: In Vivo Evaluation in a Murine Model of Acute Pancreatitis.,  63  (17): [PMID:32787085] [10.1021/acs.jmedchem.0c00310]

2. Codony S, Calvó-Tusell C, Valverde E, Osuna S, Morisseau C, Loza MI, Brea J, Pérez C, Rodríguez-Franco MI, Pizarro-Delgado J, Corpas R, Griñán-Ferré C, Pallàs M, Sanfeliu C, Vázquez-Carrera M, Hammock BD, Feixas F, Vázquez S..  (2021)  From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis.,  64  (9.0): [PMID:33945278] [10.1021/acs.jmedchem.0c01601]

Source

Source(1):

• Scientific Literature