ID: ALA3351146

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-/m0/s1

Standard InChI Key:  LXPINBJVPAUTCY-REQIZBSHSA-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. Pastor M, Cruciani G, Clementi S..  (1997)  Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships.,  40  (10): [PMID:9154968] [10.1021/jm9608016]

2. Pastor M, Cruciani G, Watson KA..  (1997)  A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.,  40  (25): [PMID:9406599] [10.1021/jm970273d]

Source

Source(1):

• Scientific Literature