3-((5-(4-(Trifluoromethoxy)phenyl)-1H-imidazol-2-yl)methyl)oxetan-3-amine

ID: ALA4096468

Chembl Id: CHEMBL4096468

PubChem CID: 71523649

Max Phase: Preclinical

Molecular Formula: C14H14F3N3O2

Molecular Weight: 313.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1

Standard InChI:  InChI=1S/C14H14F3N3O2/c15-14(16,17)22-10-3-1-9(2-4-10)11-6-19-12(20-11)5-13(18)7-21-8-13/h1-4,6H,5,7-8,18H2,(H,19,20)

Standard InChI Key:  QMSYRAZMYGWQJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4096468

   3-({4-[4-(Trifluoromethoxy)phenyl]-1H-imidazol-2-yl}methyl)oxetan-3-amine

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: 313.28

Molecular Weight (Monoisotopic): 313.1038

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 73.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 8.49

CX LogP: 2.52

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.79

References

1.  (2016)  7  (10): [10.1039/C6MD00281A]

Source

Source(1):

• Scientific Literature