ID: ALA1615351

Max Phase: Preclinical

Molecular Formula: C17H32N2O11S

Molecular Weight: 374.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1.O=S(=O)(O)O

Standard InChI:  InChI=1S/C17H30N2O7.H2O4S/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17;1-5(2,3)4/h8,10-16,18-19,21-23H,4-7H2,1-3H3;(H2,1,2,3,4)/t8-,10-,11+,12+,13+,14-,15-,16+,17+;/m1./s1

Standard InChI Key:  CEBCZKQVZZWYPV-UAINHTBVSA-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: 374.43

Molecular Weight (Monoisotopic): 374.2053

AlogP: -1.76

#Rotatable Bonds: 5

Polar Surface Area: 129.51

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.66

CX Basic pKa: 9.17

CX LogP: -0.79

CX LogD: -1.68

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: 2.15

References

1. Pelletier DJ, Gehlhaar D, Tilloy-Ellul A, Johnson TO, Greene N..  (2007)  Evaluation of a published in silico model and construction of a novel Bayesian model for predicting phospholipidosis inducing potential.,  47  (1): [PMID:17428028] [10.1021/ci6004542]

2. Lowe R, Glen RC, Mitchell JB..  (2010)  Predicting phospholipidosis using machine learning.,  7  (5): [PMID:20799726] [10.1021/mp100103e]

3. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

Source

Source(1):

• Scientific Literature