4-(5-((3-(4-fluorophenyl)-4-oxo-2-(phenylimino)thiazolidin-5-ylidene)methyl)thiophen-2-yl)benzoic acid

ID: ALA4215525

Chembl Id: CHEMBL4215525

PubChem CID: 129851200

Max Phase: Preclinical

Molecular Formula: C27H17FN2O3S2

Molecular Weight: 500.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1

Standard InChI:  InChI=1S/C27H17FN2O3S2/c28-19-10-12-21(13-11-19)30-25(31)24(35-27(30)29-20-4-2-1-3-5-20)16-22-14-15-23(34-22)17-6-8-18(9-7-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27-

Standard InChI Key:  HSCSGBLWVDGKRT-HVSIYQNKSA-N

Alternative Forms

1. Parent:

   

   ALA4215525

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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: 500.58

Molecular Weight (Monoisotopic): 500.0665

AlogP: 7.06

#Rotatable Bonds: 5

Polar Surface Area: 69.97

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa: ┄

CX LogP: 7.15

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.61

References

1. Vo CD, Shebert HL, Zikovich S, Dryer RA, Huang TP, Moran LJ, Cho J, Wassarman DR, Falahee BE, Young PD, Gu GH, Heinl JF, Hammond JW, Jackvony TN, Frederick TE, Blair JA..  (2017)  Repurposing Hsp90 inhibitors as antibiotics targeting histidine kinases.,  27  (23): [PMID:29110989] [10.1016/j.bmcl.2017.10.036]

Source

Source(1):

• Scientific Literature