ID: ALA3351137

Max Phase: Preclinical

Molecular Formula: C14H19NO7

Molecular Weight: 313.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCc1ccccc1

Standard InChI:  InChI=1S/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9-,10-,11+,12-,13+/m1/s1

Standard InChI Key:  JFBIJRBPQWEESG-LBELIVKGSA-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: 313.31

Molecular Weight (Monoisotopic): 313.1162

AlogP: -1.29

#Rotatable Bonds: 4

Polar Surface Area: 128.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: -0.88

CX LogD: -0.88

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 0.72

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. Zamora I, Oprea T, Cruciani G, Pastor M, Ungell AL..  (2003)  Surface descriptors for protein-ligand affinity prediction.,  46  (1): [PMID:12502357] [10.1021/jm011051p]

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