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

ID: ALA2287628

Chembl Id: CHEMBL2287628

PubChem CID: 76331063

Max Phase: Preclinical

Molecular Formula: C19H26ClN3O

Molecular Weight: 347.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26ClN3O/c1-14(2)9-16-5-6-17(10-15-3-7-18(20)8-4-15)19(16,24)11-23-13-21-12-22-23/h3-4,7-8,12-14,16-17,24H,5-6,9-11H2,1-2H3/t16-,17+,19+/m0/s1

Standard InChI Key:  DEIIFEDOBNMWDY-YQVWRLOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287628

   (1R,2R,5S)-2-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)-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: 347.89

Molecular Weight (Monoisotopic): 347.1764

AlogP: 3.98

#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: 4.39

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.01

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