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

ID: ALA2287433

Chembl Id: CHEMBL2287433

PubChem CID: 67909670

Max Phase: Preclinical

Molecular Formula: C16H20ClN3O

Molecular Weight: 305.81

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20ClN3O/c1-12-2-5-14(8-13-3-6-15(17)7-4-13)16(12,21)9-20-11-18-10-19-20/h3-4,6-7,10-12,14,21H,2,5,8-9H2,1H3/t12-,14-,16-/m0/s1

Standard InChI Key:  CRRIXCGMTAQVGA-NOLJZWGESA-N

Alternative Forms

1. Parent:

   

   ALA2287433

   (1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-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: 305.81

Molecular Weight (Monoisotopic): 305.1295

AlogP: 2.95

#Rotatable Bonds: 4

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: 13.83

CX Basic pKa: 2.01

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: 0.08

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