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

ID: ALA4207894

Chembl Id: CHEMBL4207894

PubChem CID: 145977713

Max Phase: Preclinical

Molecular Formula: C19H16N2O6S2

Molecular Weight: 432.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)ccc1N

Standard InChI:  InChI=1S/C19H16N2O6S2/c1-26-18(25)12-8-10(2-4-13(12)20)14-5-3-11(27-14)9-15-17(24)21(19(28)29-15)7-6-16(22)23/h2-5,8-9H,6-7,20H2,1H3,(H,22,23)/b15-9+

Standard InChI Key:  UEWHXICECAOPNW-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA4207894

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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: 432.48

Molecular Weight (Monoisotopic): 432.0450

AlogP: 2.99

#Rotatable Bonds: 6

Polar Surface Area: 123.07

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.41

CX Basic pKa: 1.18

CX LogP: 3.13

CX LogD: 0.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -1.31

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