4-(5-((2-(benzo[d]thiazol-2-yl)hydrazono)methyl)furan-2-yl)benzoic acid

ID: ALA2289498

Chembl Id: CHEMBL2289498

PubChem CID: 9676258

Max Phase: Preclinical

Molecular Formula: C19H13N3O3S

Molecular Weight: 363.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1

Standard InChI:  InChI=1S/C19H13N3O3S/c23-18(24)13-7-5-12(6-8-13)16-10-9-14(25-16)11-20-22-19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,21,22)(H,23,24)/b20-11+

Standard InChI Key:  QJUDVTCHBGKWSR-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA2289498

   4-[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid

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: 363.40

Molecular Weight (Monoisotopic): 363.0678

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 87.72

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.98

CX Basic pKa: 3.14

CX LogP: 4.49

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.77

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source

Source(1):

• Scientific Literature