(Z)-3-(5-((5-(3-(methoxycarbonyl)phenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

ID: ALA4215087

Chembl Id: CHEMBL4215087

PubChem CID: 145971820

Max Phase: Preclinical

Molecular Formula: C19H15NO6S2

Molecular Weight: 417.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1

Standard InChI:  InChI=1S/C19H15NO6S2/c1-25-18(24)12-4-2-3-11(9-12)14-6-5-13(26-14)10-15-17(23)20(19(27)28-15)8-7-16(21)22/h2-6,9-10H,7-8H2,1H3,(H,21,22)/b15-10+

Standard InChI Key:  RSQWSKQYBCADGN-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA4215087

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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: 417.46

Molecular Weight (Monoisotopic): 417.0341

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 97.05

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.40

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.48

References

1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F..  (2018)  Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO).,  28  (6): [PMID:29459206] [10.1016/j.bmcl.2018.02.027]

Source

Source(1):

• Scientific Literature