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

ID: ALA2287441

Chembl Id: CHEMBL2287441

PubChem CID: 76309230

Max Phase: Preclinical

Molecular Formula: C19H26ClN3O

Molecular Weight: 347.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26ClN3O/c1-2-3-4-16-7-8-17(11-15-5-9-18(20)10-6-15)19(16,24)12-23-14-21-13-22-23/h5-6,9-10,13-14,16-17,24H,2-4,7-8,11-12H2,1H3/t16-,17-,19-/m0/s1

Standard InChI Key:  YDWXBLOQLSPXQY-LNLFQRSKSA-N

Alternative Forms

1. Parent:

   

   ALA2287441

   (1S,2S,5S)-2-butyl-5-[(4-chlorophenyl)methyl]-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: 4.12

#Rotatable Bonds: 7

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: 4.55

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: 0.04

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