4-(5-((2-(3-chloro-4-methylphenylamino)-4-oxothiazol-5(4H)-ylidene)methyl)furan-2-yl)benzoate

ID: ALA4570711

Chembl Id: CHEMBL4570711

PubChem CID: 135437366

Max Phase: Preclinical

Molecular Formula: C22H15ClN2O4S

Molecular Weight: 438.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1Cl

Standard InChI:  InChI=1S/C22H15ClN2O4S/c1-12-2-7-15(10-17(12)23)24-22-25-20(26)19(30-22)11-16-8-9-18(29-16)13-3-5-14(6-4-13)21(27)28/h2-11H,1H3,(H,27,28)(H,24,25,26)/b19-11-

Standard InChI Key:  OEMBOCLHKVXZMI-ODLFYWEKSA-N

Alternative Forms

1. Parent:

   

   ALA4570711

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.89

Molecular Weight (Monoisotopic): 438.0441

AlogP: 5.69

#Rotatable Bonds: 4

Polar Surface Area: 91.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.57

References

1. Rasaeifar B, Lupala CS, Gomez-Gutierrez P, Perez JJ..  (2019)  Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors.,  29  (1): [PMID:30466897] [10.1016/j.bmcl.2018.11.026]

2.  (2012)  Entpd5 inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data