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

ID: ALA2287435

Chembl Id: CHEMBL2287435

PubChem CID: 67893249

Max Phase: Preclinical

Molecular Formula: C17H22ClN3O

Molecular Weight: 319.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15-,17-/m0/s1

Standard InChI Key:  UFFCRPUNHBSGJK-ZOBUZTSGSA-N

Alternative Forms

1. Parent:

   

   ALA2287435

   (1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-ethyl-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: 319.84

Molecular Weight (Monoisotopic): 319.1451

AlogP: 3.34

#Rotatable Bonds: 5

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: 3.66

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

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