ID: ALA132199

Max Phase: Preclinical

Molecular Formula: C9H14F3NO6

Molecular Weight: 289.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C9H14F3NO6/c10-9(11,12)2-13-8(18)7-6(17)5(16)4(15)3(1-14)19-7/h3-7,14-17H,1-2H2,(H,13,18)/t3-,4-,5+,6-,7-/m1/s1

Standard InChI Key:  LXPINBJVPAUTCY-XUUWZHRGSA-N

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

Properties

Molecular Weight: 289.21

Molecular Weight (Monoisotopic): 289.0773

AlogP: -2.49

#Rotatable Bonds: 3

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.10

CX Basic pKa:

CX LogP: -2.51

CX LogD: -2.51

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.39

Np Likeness Score: 0.49

References

1. Gohlke H, Klebe G..  (2002)  DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.,  45  (19): [PMID:12213058] [10.1021/jm020808p]

2. Uddin R, Saeed M, Ul-Haq Z.  (2013)  Molecular docking- and genetic algorithm-based approaches to produce robust 3D-QSAR models,  [10.1007/s00044-013-0812-0]

Source

Source(1):

• Scientific Literature