(S)-2-(2-hydroxy-3-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-4,5-dihydrothiazole-4-carboxylic acid monosodium salt

ID: ALA2163731

Chembl Id: CHEMBL2163731

PubChem CID: 136274354

Max Phase: Preclinical

Molecular Formula: C16H20NNaO6S

Molecular Weight: 355.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+]

Standard InChI:  InChI=1S/C16H21NO6S.Na/c1-16(15(19)20)10-24-14(17-16)11-4-3-5-12(13(11)18)23-9-8-22-7-6-21-2;/h3-5,18H,6-10H2,1-2H3,(H,19,20);/q;+1/p-1/t16-;/m1./s1

Standard InChI Key:  HZHLBKNZVNIAHM-PKLMIRHRSA-M

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

Calculated Properties

Molecular Weight: 355.41

Molecular Weight (Monoisotopic): 355.1090

AlogP: 1.77

#Rotatable Bonds: 9

Polar Surface Area: 97.58

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: 0.46

CX LogP: 2.55

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.08

References

1. Bergeron RJ, Wiegand J, Bharti N, McManis JS..  (2012)  Substituent effects on desferrithiocin and desferrithiocin analogue iron-clearing and toxicity profiles.,  55  (16): [PMID:22889170] [10.1021/jm300509y]

Source

Source(1):

• Scientific Literature