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

ID: ALA4211139

Chembl Id: CHEMBL4211139

PubChem CID: 145965724

Max Phase: Preclinical

Molecular Formula: C17H13NO5S2

Molecular Weight: 375.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3cccc(O)c3)o2)SC1=S

Standard InChI:  InChI=1S/C17H13NO5S2/c19-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-16(22)18(17(24)25-14)7-6-15(20)21/h1-5,8-9,19H,6-7H2,(H,20,21)/b14-9+

Standard InChI Key:  BIENUAAQBYGCLF-NTEUORMPSA-N

Alternative Forms

1. Parent:

   

   ALA4211139

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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: 375.43

Molecular Weight (Monoisotopic): 375.0235

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 90.98

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.40

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.28

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