(Z)-3-(5-([1,1'-biphenyl]-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

ID: ALA4213769

Chembl Id: CHEMBL4213769

PubChem CID: 145964663

Max Phase: Preclinical

Molecular Formula: C19H15NO3S2

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCN1C(=O)/C(=C\c2cccc(-c3ccccc3)c2)SC1=S

Standard InChI:  InChI=1S/C19H15NO3S2/c21-17(22)9-10-20-18(23)16(25-19(20)24)12-13-5-4-8-15(11-13)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H,21,22)/b16-12+

Standard InChI Key:  ZRWKOPIQBIOADA-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA4213769

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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: 369.47

Molecular Weight (Monoisotopic): 369.0493

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.18

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.36

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