(1S,2S,5S)-1-((1H-1,2,4-triazol-1-yl)methyl)-2-(4-chlorobenzyl)-5-propylcyclopentanol

ID: ALA2287439

Chembl Id: CHEMBL2287439

PubChem CID: 67907697

Max Phase: Preclinical

Molecular Formula: C18H24ClN3O

Molecular Weight: 333.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1

Standard InChI:  InChI=1S/C18H24ClN3O/c1-2-3-15-6-7-16(10-14-4-8-17(19)9-5-14)18(15,23)11-22-13-20-12-21-22/h4-5,8-9,12-13,15-16,23H,2-3,6-7,10-11H2,1H3/t15-,16-,18-/m0/s1

Standard InChI Key:  OKIGMIWWMUOWHE-BQFCYCMXSA-N

Alternative Forms

1. Parent:

   

   ALA2287439

   (1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-propyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-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: 333.86

Molecular Weight (Monoisotopic): 333.1608

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa: 2.01

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.11

References

1. SAISHOJI T, ITO A, KUMAZAWA S, CHUMAN H.  (1998)  Structure-Activity Relationships of Enantiomers of the Azole Fungicide Ipconazole and Its Related Compounds,  23  (2): [10.1584/jpestics.23.129]

Source

Source(1):

• Scientific Literature