ID: ALA3351134

Max Phase: Preclinical

Molecular Formula: C14H17F2NO6S

Molecular Weight: 365.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Nc1ccc(F)cc1F

Standard InChI:  InChI=1S/C14H17F2NO6S/c15-6-1-2-8(7(16)3-6)17-10(19)5-24-14-13(22)12(21)11(20)9(4-18)23-14/h1-3,9,11-14,18,20-22H,4-5H2,(H,17,19)/t9-,11-,12+,13-,14-/m1/s1

Standard InChI Key:  PVOLLIHSZFMLNI-RGCYKPLRSA-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: 365.35

Molecular Weight (Monoisotopic): 365.0745

AlogP: -0.56

#Rotatable Bonds: 5

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa:

CX LogP: -0.69

CX LogD: -0.69

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -0.64

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. Pan D, Liu J, Senese C, Hopfinger AJ, Tseng Y..  (2004)  Characterization of a ligand-receptor binding event using receptor-dependent four-dimensional quantitative structure-activity relationship analysis.,  47  (12): [PMID:15163189] [10.1021/jm030586a]

3. 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]

4. 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]

5. 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