ID: ALA178046

Max Phase: Preclinical

Molecular Formula: C11H11NO4S

Molecular Weight: 253.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1

Standard InChI:  InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)6-3-2-4-7(13)8(6)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1

Standard InChI Key:  WWBZMGJXZWIOLT-LLVKDONJSA-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: 253.28

Molecular Weight (Monoisotopic): 253.0409

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 90.12

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa: 0.34

CX LogP: 2.50

CX LogD: -0.95

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 0.69

References

1. Bergeron RJ, Wiegand J, McManis JS, Weimar WR, Park JH, Eiler-McManis E, Bergeron J, Brittenham GM..  (2005)  Partition-variant desferrithiocin analogues: organ targeting and increased iron clearance.,  48  (3): [PMID:15689166] [10.1021/jm049306x]

2. Bergeron RJ, Bharti N, McManis JS, Wiegand J..  (2015)  Metabolically programmed iron chelators.,  23  (17): [PMID:26231739] [10.1016/j.bmc.2015.06.059]

Source

Source(1):

• Scientific Literature