(S)-4,5-dihydro-2-[3-hydroxy-5-(3,6-dioxaheptyloxy)-2-pyridinyl]-4-methyl-4-thiazolecarboxylic acid monosodium salt

ID: ALA2163730

Chembl Id: CHEMBL2163730

PubChem CID: 136226891

Max Phase: Preclinical

Molecular Formula: C15H19N2NaO6S

Molecular Weight: 356.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCCOc1cnc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[Na+]

Standard InChI:  InChI=1S/C15H20N2O6S.Na/c1-15(14(19)20)9-24-13(17-15)12-11(18)7-10(8-16-12)23-6-5-22-4-3-21-2;/h7-8,18H,3-6,9H2,1-2H3,(H,19,20);/q;+1/p-1/t15-;/m1./s1

Standard InChI Key:  XHPWIRYHXHNRGN-XFULWGLBSA-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: 356.40

Molecular Weight (Monoisotopic): 356.1042

AlogP: 1.17

#Rotatable Bonds: 9

Polar Surface Area: 110.47

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.39

CX Basic pKa: 5.31

CX LogP: 0.08

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.19

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