1-(2-Oxaadamant-1-yl)-3-(1-(isopropylsulfonyl)piperidin-4-yl)-urea

ID: ALA4784283

Chembl Id: CHEMBL4784283

PubChem CID: 126545173

Max Phase: Preclinical

Molecular Formula: C18H31N3O4S

Molecular Weight: 385.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H31N3O4S/c1-12(2)26(23,24)21-5-3-15(4-6-21)19-17(22)20-18-10-13-7-14(11-18)9-16(8-13)25-18/h12-16H,3-11H2,1-2H3,(H2,19,20,22)

Standard InChI Key:  DPPRYFMGUUWEMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784283

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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: 385.53

Molecular Weight (Monoisotopic): 385.2035

AlogP: 1.79

#Rotatable Bonds: 4

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.61

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]

Source

Source(1):

• Scientific Literature