1-(1-Acetylpiperidin-4-yl)-3-(diamant-3-yl)urea

ID: ALA4530604

PubChem CID: 155546214

Max Phase: Preclinical

Molecular Formula: C22H33N3O2

Molecular Weight: 371.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(NC(=O)NC2C3CC4C5CC6CC4C2C(C6)C5C3)CC1

Standard InChI:  InChI=1S/C22H33N3O2/c1-11(26)25-4-2-14(3-5-25)23-22(27)24-21-13-9-16-15-6-12-7-18(16)20(21)19(8-12)17(15)10-13/h12-21H,2-10H2,1H3,(H2,23,24,27)

Standard InChI Key:  WIKPLERXRBKKHT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 32  0  0  0  0  0  0  0  0999 V2000
   33.8538  -10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4890   -9.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6465   -9.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1895   -9.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3962  -10.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9302   -9.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6438   -8.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1951   -8.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4845   -8.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9401   -8.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3555   -8.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0633   -8.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6478   -8.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3555   -9.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7710   -8.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8474  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3910  -10.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5532  -11.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1929  -10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7647   -9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4684   -9.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1785   -9.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1805   -8.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4723   -8.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8846   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8816  -10.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5939   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 12  1  0
 13 10  1  0
  1 16  1  0
  5 17  1  0
 16 18  1  0
 18 17  1  0
  4 19  1  0
 19 18  1  0
 15 20  1  0
 15 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4530604

   ---

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: 371.53

Molecular Weight (Monoisotopic): 371.2573

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.43

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.38

References

1. Codony S, Valverde E, Leiva R, Brea J, Isabel Loza M, Morisseau C, Hammock BD, Vázquez S..  (2019)  Exploring the size of the lipophilic unit of the soluble epoxide hydrolase inhibitors.,  27  (20): [PMID:31488357] [10.1016/j.bmc.2019.115078]

Source

Source(1):

• Scientific Literature