5-Adamantan-1-yl-1,2-dihydro-pyrazol-3-one

ID: ALA345635

Chembl Id: CHEMBL345635

PubChem CID: 612723

Max Phase: Preclinical

Molecular Formula: C13H18N2O

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1

Standard InChI:  InChI=1S/C13H18N2O/c16-12-4-11(14-15-12)13-5-8-1-9(6-13)3-10(2-8)7-13/h4,8-10H,1-3,5-7H2,(H2,14,15,16)

Standard InChI Key:  CHJGAHNSRIUOMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA345635

   3-(1-Adamantyl)-1H-pyrazol-5-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 2.58

#Rotatable Bonds: 1

Polar Surface Area: 48.91

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.34

CX Basic pKa: 2.95

CX LogP: 2.17

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.25

References

1. Kees KL, Caggiano TJ, Steiner KE, Fitzgerald JJ, Kates MJ, Christos TE, Kulishoff JM, Moore RD, McCaleb ML..  (1995)  Studies on new acidic azoles as glucose-lowering agents in obese, diabetic db/db mice.,  38  (4): [PMID:7861410] [10.1021/jm00004a008]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays