ID: ALA337281

Max Phase: Preclinical

Molecular Formula: C14H17NO6

Molecular Weight: 295.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](Oc2cc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H17NO6/c16-6-9-11(17)12(18)13(19)14(20-9)21-10-5-7-3-1-2-4-8(7)15-10/h1-5,9,11-19H,6H2/t9-,11-,12+,13-,14+/m1/s1

Standard InChI Key:  KIZIXIPDFWBRIW-LPUQOGTASA-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: 295.29

Molecular Weight (Monoisotopic): 295.1056

AlogP: -0.65

#Rotatable Bonds: 3

Polar Surface Area: 115.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: -0.41

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 1.40

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. Cruciani G, Watson KA..  (1994)  Comparative molecular field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b.,  37  (16): [PMID:8057302] [10.1021/jm00042a012]

3. 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]

4. 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